ALBERT

Description: This paper describes the characteristics of optical fiber sensors with surface plasmon resonance (SPR) at 1,310 nm in which the scattering loss of silica optical fiber is low. SPR operation in the infrared wavelength range is achieved by coating a thin tantalum pentaoxide (Ta2O5) film. The novelty of this paper lies in the verification of how the hetero-core scheme could be operated as a commercial base candidate in the sense of easy fabrication, sufficient mechanical strength, and significant sensitivity as a liquid detector under the basis of a low loss transmission network in the near infrared wavelength region. The effect of Ta2O5 layer thickness has been experimentally revealed in the wavelength region extending to 1,800 nm by using the hetero-core structured optical fiber. SPR characterizations have been made in the wavelength region 1,000–1,300 nm, showing the feasible operation at the near infrared wavelength and the possible practical applications. In addition, the technique developed in this work has been interestingly applied to a multi-point water-detection and a water-level gauge in which tandem-connected SPR sensors system using hetero-core structured fibers were incorporated. The detailed performance characteristics are also shown on these applications.

Description: Wireless Sensor Networks (WSNs) are gaining tremendous importance thanks to their broad range of commercial applications such as in smart home automation, health-care and industrial automation. In these applications multi-vendor and heterogeneous sensor nodes are deployed. Due to strict administrative control over the specific WSN domains, communication barriers, conflicting goals and the economic interests of different WSN sensor node vendors, it is difficult to introduce a large scale federated WSN. By allowing heterogeneous sensor nodes in WSNs to coexist on a shared physical sensor substrate, virtualization in sensor network may provide flexibility, cost effective solutions, promote diversity, ensure security and increase manageability. This paper surveys the novel approach of using the large scale federated WSN resources in a sensor virtualization environment. Our focus in this paper is to introduce a few design goals, the challenges and opportunities of research in the field of sensor network virtualization as well as to illustrate a current status of research in this field. This paper also presents a wide array of state-of-the art projects related to sensor network virtualization.

Description: Ningdong Huang, Daniel Schlesinger, Dennis Nordlund, Congcong Huang, Tolek Tyliszczak et al. We report small angle x-ray scattering data demonstrating the direct experimental microscopic observation of the small-to-large crossover behavior of hydrophobic effects in hydrophobic solvation. By increasing the side chain length of amphiphilic tetraalkyl-ammonium (CH)N (RN) cations in aqueous sol ... [J. Chem. Phys. 136, 074507 (2012)] published Thu Feb 16, 2012.

Description: Ryan L. Miller, Lawrence B. Harding, Michael J. Davis, and Stephen K. Gray A common feature in computations of chemical and physical properties is the investigation of phenomena at different levels of computational accuracy. Less accurate computations are used to provide a relatively quick understanding of the behavior of a system and allow a researcher to focus on regions ... [J. Chem. Phys. 136, 074102 (2012)] published Thu Feb 16, 2012.

Description: Vladimir G. Baidakov and Azat O. Tipeev We present the results of molecular dynamics simulation of crystal nucleation in a supercooled LennardJones liquid. Temperature and baric dependences of the nucleation rate, the Zeldovich factor, nucleus size diffusion coefficient, the radius, and the pressure in a critical crystal nucleus are defin ... [J. Chem. Phys. 136, 074510 (2012)] published Thu Feb 16, 2012.

Description: Gait analysis using wearable sensors is an inexpensive, convenient, and efficient manner of providing useful information for multiple health-related applications. As a clinical tool applied in the rehabilitation and diagnosis of medical conditions and sport activities, gait analysis using wearable sensors shows great prospects. The current paper reviews available wearable sensors and ambulatory gait analysis methods based on the various wearable sensors. After an introduction of the gait phases, the principles and features of wearable sensors used in gait analysis are provided. The gait analysis methods based on wearable sensors is divided into gait kinematics, gait kinetics, and electromyography. Studies on the current methods are reviewed, and applications in sports, rehabilitation, and clinical diagnosis are summarized separately. With the development of sensor technology and the analysis method, gait analysis using wearable sensors is expected to play an increasingly important role in clinical applications.

Description: During the last years, proteomics has facilitated biomarker discovery by coupling high-throughput techniques with novel nanosensors. In the present review, we focus on the study of label-based and label-free detection systems, as well as nanotechnology approaches, indicating their advantages and applications in biomarker discovery. In addition, several disease biomarkers are shown in order to display the clinical importance of the improvement of sensitivity and selectivity by using nanoproteomics approaches as novel sensors.

Description: The photoplethysmographic waveform sits at the core of the most used, and arguably the most important, clinical monitor, the pulse oximeter.  Interestingly, the pulse oximeter was discovered while examining an artifact during the development of a noninvasive cardiac output monitor.  This article will explore the response of the pulse oximeter waveform to various modes of ventilation.  Modern digital signal processing is allowing for a re-examination of this ubiquitous signal. The effect of ventilation on the photoplethysmographic waveform has long been thought of as a source of artifact. The primary goal of this article is to improve the understanding of the underlying physiology responsible for the observed phenomena, thereby encouraging the utilization of this understanding to develop new methods of patient monitoring. The reader will be presented with a review of respiratory physiology followed by numerous examples of the impact of ventilation on the photoplethysmographic waveform.

Description: For decades, underwater acoustic communication has been restricted to the point-to-point long distance applications such as deep sea probes and offshore oil fields. For this reason, previous acoustic modems were typically characterized by high data rates and long working ranges at the expense of large size and high power consumption. Recently, as the need for underwater wireless sensor networks (UWSNs) has increased, the research and development of compact and low-power consuming communication devices has become the focus. From the consideration that the requisites of acoustic modems for UWSNs are low power consumption, omni-directional beam pattern, low cost and so on, in this paper, we design and implement an omni-directional underwater acoustic micro-modem satisfying these requirements. In order to execute fast digital domain signal processing and support flexible interfaces with other peripherals, an ARM Cortex-M3 is embedded in the micro-modem. Also, for the realization of small and omni-directional properties, a spherical transducer having a resonant frequency of 70 kHz and a diameter of 34 mm is utilized for the implementation. Physical layer frame format and symbol structure for efficient packet-based underwater communication systems are also investigated. The developed acoustic micro-modem is verified analytically and experimentally in indoor and outdoor environments in terms of functionality and performance. Since the modem satisfies the requirements for use in UWSNs, it could be deployed in a wide range of applications requiring underwater acoustic communication.

Description: Christian U. Stehle, Wasim Abuillan, Bruno Gompf, and Martin Dressel The functionality of proteins is governed by their dynamics. We have performed a systematic investigation on four different proteins in the far-infrared spectral region under control of the two external parameters that have the strongest influence on the dynamics, namely temperature and hydration. T ... [J. Chem. Phys. 136, 075102 (2012)] published Tue Feb 21, 2012.

Description: Bogdan Cichocki, Maria L. Ekiel-Jezewska, and Eligiusz Wajnryb A single Brownian particle of arbitrary shape is considered. The time-dependent translational mean square displacement W(t) of a reference point at this particle is evaluated from the Smoluchowski equation. It is shown that at times larger than the characteristic time scale of the rotational Brownia ... [J. Chem. Phys. 136, 071102 (2012)] published Tue Feb 21, 2012.

Description: Pascal H. Fries and Elie Belorizky In a reference frame rigidly bound to the complex, we consider two Hamiltonians possibly at the origin of the very fast electronic relaxation of the paramagnetic lanthanide Ln ions (Ln = Ce to Nd, Tb to Yb), namely the mean (static) ligand-field Hamiltonian and the transient ligand-field Hamiltonian ... [J. Chem. Phys. 136, 074513 (2012)] published Tue Feb 21, 2012.

Description: Thomas Sommerfeld and Katelyn M. Dreux Small lithium ammonia clusters are model systems for the dissociation of metals into solvated cations and electrons in ammonia. Metalammonia solutions display a complex behavior with increasing metal concentration including a phase change from a paramagnetic to a metallic diamagnetic phase, and smal ... [J. Chem. Phys. 137, 244302 (2012)] published Wed Dec 26, 2012.

Description: This study examines an analog circuit comprising a multilayer perceptron neural network (MLPNN). This study proposes a low-power and small-area analog MLP circuit to implement in an E-nose as a classifier, such that the E-nose would be relatively small, power-efficient, and portable. The analog MLP circuit had only four input neurons, four hidden neurons, and one output neuron. The circuit was designed and fabricated using a 0.18 μm standard CMOS process with a 1.8 V supply. The power consumption was 0.553 mW, and the area was approximately 1.36 × 1.36 mm2. The chip measurements showed that this MLPNN successfully identified the fruit odors of bananas, lemons, and lychees with 91.7% accuracy.

Description: We present a novel system for detection, localization and tracking of multiple people, which fuses a multi-view computer vision approach with a radio-based localization system. The proposed fusion combines the best of both worlds, excellent computer-vision-based localization, and strong identity information provided by the radio system, and is therefore able to perform tracking by identification, which makes it impervious to propagated identity switches. We present comprehensive methodology for evaluation of systems that perform person localization in world coordinate system and use it to evaluate the proposed system as well as its components. Experimental results on a challenging indoor dataset, which involves multiple people walking around a realistically cluttered room, confirm that proposed fusion of both systems significantly outperforms its individual components. Compared to the radio-based system, it achieves better localization results, while at the same time it successfully prevents propagation of identity switches that occur in pure computer-vision-based tracking.

Description: Measuring bone turnover markers could detect early stages of osteoporosis and early responses to anti-osteoporotic treatments. Currently, commonly used bone turnover markers, N-telopeptides (NTx) and C-telopeptides (CTx), are measured using ELISA tests, which demands time and increases cost. Bone turnover markers need to be measured more easily for general use. Lateral flow-based immunoassay would be an appropriate method for this context. This study was performed to investigate the precision of a newly developed lateral flow-based immunoassay for measuring the urinary NTx and serum CTx, and their correlations with ELISA measurements. Urine NTx and serum CTx concentrations were determined by photoscan of newly developed strips, using a lateral flow-based immunoassay for 36 subjects (mean age 66.2 years, SD 7.5 years; four males and 32 females). Repeated measurement of urinary NTx and serum CTx were performed three times, using this technology for a precision test. The correlation of the lateral flow-based immunoassay with the ELISA measurements was analyzed. Precision of the newly developed lateral flow based immunoassay was 0.974 (ICC, 95% confidence interval, 0.955 to 0.986) and 0.995 (ICC, 95% confidence interval, 0.991 to 0.997) for urinary NTx and serum CTx, respectively. The correlation of lateral flow based immunoassay with ELISA was 0.913 for urinary NTx and 0.872 for serum CTx. These results suggest that measuring the urinary NTx and serum CTx, using a lateral flow-based immunoassay, is a relevant method for point-of-care testing and screening of bone resorption markers.

Description: To enhance the control performance of permanent magnet synchronous motors (PMSMs), a generalized predictive control (GPC)-based proportional integral feedforward (PIF) controller is proposed for the speed control system. In this new approach, firstly, based on the online identification of controlled model parameters, a simplified GPC law supplies the PIF controller with suitable control parameters according to the uncertainties in the operating conditions. Secondly, the speed reference curve for PMSMs is usually required to be continuous and continuously differentiable according to the general servo system design requirements, so the adaptation of the speed reference is discussed in details in this paper. Hence, the performance of the speed control system using a GPC-based PIF controller is improved for tracking some specified signals. The main motivation of this paper is the extension of GPC law to replace the traditional PI or PIF controllers in industrial applications. The efficacy and usefulness of the proposed controller are verified through experimental results.

Description: Wine quality is related to its intrinsic visual, taste, or aroma characteristics and is reflected in the price paid for that wine. One of the most important wine faults is the excessive concentration of acetic acid which can cause a wine to take on vinegar aromas and reduce its varietal character. Thereby it is very important for the wine industry to have methods, like electronic noses, for real-time monitoring the excessive concentration of acetic acid in wines. However, aroma characterization of alcoholic beverages with sensor array electronic noses is a difficult challenge due to the masking effect of ethanol. In this work, in order to detect the presence of acetic acid in synthetic wine samples (aqueous ethanol solution at 10% v/v) we use a detection unit which consists of a commercial electronic nose and a HSS32 auto sampler, in combination with a neural network classifier (MLP). To find the characteristic vector representative of the sample that we want to classify, first we select the sensors, and the section of the sensors response curves, where the probability of detecting the presence of acetic acid will be higher, and then we apply Principal Component Analysis (PCA) such that each sensor response curve is represented by the coefficients of its first principal components. Results show that the PEN3 electronic nose is able to detect and discriminate wine samples doped with acetic acid in concentrations equal or greater than 2 g/L.

Description: Yiing-Rei Chen, Sio-Kit Ng, and Chi-Lun Lee We study the polarization and electrostatic interactions of an ionic system under geometric confinement in the strong-interacting regime. The geometric confinement is introduced via a simple two-ring model, where ions of each species are confined on a ring, respectively. The observed polarization cu ... [J. Chem. Phys. 137, 244904 (2012)] published Thu Dec 27, 2012.

Description: Jong-Won Song, Koichi Yamashita, and Kimihiko Hirao Recently, we developed a Gaussian attenuation (Gau) scheme for solid-state bandgap calculation that uses a two-electron Gaussian function operator to include short-range Hartree-Fock exchange and combined it with the long-range Perdew-Burke-Ernzerhof (PBE) exchange correlation functional (Gau-PBE). ... [J. Chem. Phys. 137, 244105 (2012)] published Thu Dec 27, 2012.

Description: A. L. Dobryakov, I. Ioffe, A. A. Granovsky, N. P. Ernsting, and S. A. Kovalenko Femtosecond stimulated Raman spectra of trans-stilbene (D0), its isotopomers D2, D10, D12, C2 and of cis-stilbene in hexane are measured in the ground (S) and excited (S) electronic states. The ground C2 and excited D12 spectra are presented for the first time; the excited cis-spectra differ substan ... [J. Chem. Phys. 137, 244505 (2012)] published Thu Dec 27, 2012.

Description: Wancheng Yu, Yiding Ma, and Kaifu Luo We investigate the translocation of stiff polymers in the presence of binding particles through a nanopore by two-dimensional Langevin dynamics simulations. We find that the mean translocation time shows a minimum as a function of the binding energy [eh] and the particle concentration phi, due to th ... [J. Chem. Phys. 137, 244905 (2012)] published Thu Dec 27, 2012.

Description: Ralph Welsch and Uwe Manthe The multi-layer extension of the multi-configurational time-dependent Hartree (MCTDH) approach is applied to the investigation of elementary bimolecular chemical reactions. Cumulative reaction probabilities and thermal rate constants of the H + CH --〉 H + CH reaction are calculated using flux correl ... [J. Chem. Phys. 137, 244106 (2012)] published Thu Dec 27, 2012.

Description: Perfumes are manufactured by mixing odorous materials with different volatilities. The parameter that measures the lasting property of a material when applied on the skin is called substantivity or tenacity. It is well known by perfumers that citrus and green notes are perceived as fresh and they tend to evaporate quickly, while odors most dissimilar to ‘fresh’ (e.g., oriental, powdery, erogenic and animalic scents) are tenacious. However, studies aimed at quantifying the relationship between fresh odor quality and substantivity have not received much attention. In this work, perceptual olfactory ratings on a fresh scale, estimated in a previous study, were compared with substantivity parameters and antierogenic ratings from the literature. It was found that the correlation between fresh odor character and odorant substantivity is quite strong (r = −0.85). ‘Fresh’ is sometimes interpreted in perfumery as ‘cool’ and the opposite of ‘warm’. This association suggests that odor freshness might be somehow related to temperature. Assuming that odor perception space was shaped throughout evolution in temperate climates, results reported here are consistent with the hypothesis that ‘fresh’ evokes scents typically encountered in the cool season, while ‘warm’ would be evoked by odors found in nature during summer. This hypothesis is rather simplistic but it may provide a new insight to better understand the perceptual space of scents.

Description: Romain Yvinec, Maria R. D'Orsogna, and Tom Chou Motivated by nucleation and molecular aggregation in physical, chemical, and biological settings, we present a thorough analysis of the general problem of stochastic self-assembly of a fixed number of identical particles in a finite volume. We derive the backward Kolmogorov equation (BKE) for the cl ... [J. Chem. Phys. 137, 244107 (2012)] published Fri Dec 28, 2012.

Description: A. Amitai, C. Amoruso, A. Ziskind, and D. Holcman We study the first passage time for a polymer, that we call the narrow encounter time (NETP), to reach a small target located on the surface of a microdomain. The polymer is modeled as a freely joint chain (beads connected by springs with a resting non zero length) and we use Brownian simulations to ... [J. Chem. Phys. 137, 244906 (2012)] published Fri Dec 28, 2012.

Description: Ming-Fu Lin, Adrian N. Pfeiffer, Daniel M. Neumark, Stephen R. Leone, and Oliver Gessner Light-induced coupling of core-excited states of Xe atoms is investigated by femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy with photon energies ranging from 50 eV to 72 eV. Coupling of the 4d(D)6p(P) (65.1 eV) and 4d(D)6p(P) (67.0 eV) core-excited states to nearby states by ... [J. Chem. Phys. 137, 244305 (2012)] published Fri Dec 28, 2012.

Description: Javier Segarra-Marti, Daniel Roca-Sanjuan, Manuela Merchan, and Roland Lindh The photochemistry of the water dimer irradiated by UV light is studied by means of the complete active space perturbation theory//complete active space self-consistent field (CASPT2//CASSCF) method and accurate computational approaches like as minimum energy paths. Both electronic structure computa ... [J. Chem. Phys. 137, 244309 (2012)] published Fri Dec 28, 2012.

Description: Zhi-Yong Wang, Yao-Ping Xie, Qing Liang, Zengwei Ma, and Jianwei Wei Abstract not available. [J. Chem. Phys. 137, 249902 (2012)] published Fri Dec 28, 2012.

Description: A new electronic tongue to monitor the presence of glyphosate (a non-selective systemic herbicide) has been developed. It is based on pulse voltammetry and consists in an array of three working electrodes (Pt, Co and Cu) encapsulated on a methacrylate cylinder. The electrochemical response of the sensing array was characteristic of the presence of glyphosate in buffered water (phosphate buffer 0.1 mol·dm−3, pH 6.7). Rotating disc electrode (RDE) studies were carried out with Pt, Co and Cu electrodes in water at room temperature and at pH 6.7 using 0.1 mol·dm−3 of phosphate as a buffer. In the presence of glyphosate, the corrosion current of the Cu and Co electrodes increased significantly, probably due to the formation of Cu2+ or Co2+ complexes. The pulse array waveform for the voltammetric tongue was designed by taking into account some of the redox processes observed in the electrochemical studies. The PCA statistical analysis required four dimensions to explain 95% of variance. Moreover, a two-dimensional representation of the two principal components differentiated the water mixtures containing glyphosate. Furthermore, the PLS statistical analyses allowed the creation of a model to correlate the electrochemical response of the electrodes with glyphosate concentrations, even in the presence of potential interferents such as humic acids and Ca2+. The system offers a PLS prediction model for glyphosate detection with values of 098, −2.3 × 10−5 and 0.94 for the slope, the intercept and the regression coefficient, respectively, which is in agreement with the good fit between the predicted and measured concentrations. The results suggest the feasibility of this system to help develop electronic tongues for glyphosate detection.

Description: Nathan J. DeYonker and Wesley D. Allen The low-lying electronic states (X Delta, A Pi, a Delta, b Pi) of the iron monohydride radical, which are especially troublesome for electronic structure theory, have been successfully described using a focal point analysis (FPA) approach that conjoined a correlation-consistent family of basis sets ... [J. Chem. Phys. 137, 234303 (2012)] published Tue Dec 18, 2012.

Description: Lung Fu, Hui-Ling Han, and Yuan-Pern Lee We investigated IR spectra in the CH- and SH-stretching regions of size-selected methanethiol clusters, (CHSH) with n = 25, in a pulsed supersonic jet using infrared (IR)-vacuum ultraviolet (VUV) ionization. VUV emission at 132.50 nm served as the source of ionization in a time-of-flight mass spectr ... [J. Chem. Phys. 137, 234307 (2012)] published Wed Dec 19, 2012.

Description: Anoop Varghese, R. Rajesh, and Satyavani Vemparala Using molecular dynamics simulations, it is demonstrated that monovalent counterions can induce aggregation of similarly charged rod-like polyelectrolyte chains. The critical value of the linear charge density for aggregation is shown to be close to the critical value for the extended-collapsed tran ... [J. Chem. Phys. 137, 234901 (2012)] published Wed Dec 19, 2012.

Description: Zhe Li, Yongxiu Li, and Jinlin Li We perform density functional studies of the support effects on the gold-catalyzed dissociation of H using the model clusters (Au and Au) on ZnO(101) surface and find that H prefers to adsorb on the bottom layer of Au clusters on the ZnO surface. The interaction energies of H are exponentially corre ... [J. Chem. Phys. 137, 234704 (2012)] published Wed Dec 19, 2012.

Description: David Kauzlaric, Pep Espanol, Andreas Greiner, and Sauro Succi Based upon a finite-element coarse-grained molecular dynamics (CGMD) procedure, as applied to a simple atomistic 2D model of graphene, we formulate a new coarse-grained model for graphene mechanics explicitly accounting for dissipative effects. It is shown that, within the Mori-projection operator f ... [J. Chem. Phys. 137, 234103 (2012)] published Wed Dec 19, 2012.

Description: Rene Kalus, Martin Stachon, and Florent Xavier Gadea Photoabsorption and subsequent photodissociation of two structural isomers of Ar are studied via semiclassical non-adiabatic dynamics simulations. Several experimental observables are simulated under various plausible experimental conditions with the main emphasis on the differences between the data ... [J. Chem. Phys. 137, 234308 (2012)] published Wed Dec 19, 2012.

Description: Marian Goral, David G. Shaw, Andrzej Maczynski, Barbara Wiśniewska-Goclowska, and Pawel Oracz The mutual solubilities and related liquid-liquid equilibria of 24 binary systems of CC aliphatic amines with water are exhaustively and critically reviewed. Reports of experimental determination of solubility that appeared in the primary literature prior to the end of 2010 are compiled. For ten sys ... [J. Phys. Chem. Ref. Data 41, 043106 (2012)] published Wed Dec 19, 2012.

Description: A. Mulero, I. Cachadina, and M. I. Parra Available values of the surface tension of 81 common fluids were fitted by using the same model presently used in the REFPROP program V9.0 by NIST. A set of data was built for every fluid by including mainly those values given in the DIPPR and DETHERM databases. For some fluids, other available sour ... [J. Phys. Chem. Ref. Data 41, 043105 (2012)] published Wed Dec 19, 2012.

Description: Monitoring tropical deforestation and forest degradation is one of the central elements for the Reduced Emissions from Deforestation and Forest Degradation in developing countries (REDD+) scheme. Current arrangements for monitoring are based on remote sensing and field measurements. Since monitoring is the periodic process of assessing forest stands properties with respect to reference data, adopting the current REDD+ requirements for implementing monitoring at national levels is a challenging task. Recently, the advancement in Information and Communications Technologies (ICT) and mobile devices has enabled local communities to monitor their forest in a basic resource setting such as no or slow internet connection link, limited power supply, etc. Despite the potential, the use of mobile device system for community based monitoring (CBM) is still exceptional and faces implementation challenges. This paper presents an integrated data collection system based on mobile devices that streamlines the community-based forest monitoring data collection, transmission and visualization process. This paper also assesses the accuracy and reliability of CBM data and proposes a way to fit them into national REDD+ Monitoring, Reporting and Verification (MRV) scheme. The system performance is evaluated at Tra Bui commune, Quang Nam province, Central Vietnam, where forest carbon and change activities were tracked. The results show that the local community is able to provide data with accuracy comparable to expert measurements (index of agreement greater than 0.88), but against lower costs. Furthermore, the results confirm that communities are more effective to monitor small scale forest degradation due to subsistence fuel wood collection and selective logging, than high resolution remote sensing SPOT imagery.

Description: Anmer Daskin, Ananth Grama, Giorgos Kollias, and Sabre Kais Unlike fixed designs, programmable circuit designs support an infinite number of operators. The functionality of a programmable circuit can be altered by simply changing the angle values of the rotation gates in the circuit. Here, we present a new quantum circuit design technique resulting in two ge ... [J. Chem. Phys. 137, 234112 (2012)] published Fri Dec 21, 2012.

Description: David L. Mobley and Pavel V. Klimovich Computational techniques see widespread use in pharmaceutical drug discovery, but typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free energy calculations seek to change that by providing rigorous binding free energies from molecular simulations. Given adequate ... [J. Chem. Phys. 137, 230901 (2012)] published Fri Dec 21, 2012.

Description: Leonardo Dagdug, Alexander M. Berezhkovskii, and Sergey M. Bezrukov The mean lifetime of a particle diffusing in a cylindrical cavity with a circular absorbing spot on the cavity wall is studied analytically as a function of the spot radius, its location on the wall, the particle initial position, and the cavity shape determined by its length and radius. When the sp ... [J. Chem. Phys. 137, 234108 (2012)] published Fri Dec 21, 2012.

Description: Silvana Ilie Stochastic modeling is essential for an accurate description of the biochemical network dynamics at the level of a single cell. Biochemically reacting systems often evolve on multiple time-scales, thus their stochastic mathematical models manifest stiffness. Stochastic models which, in addition, are ... [J. Chem. Phys. 137, 234110 (2012)] published Fri Dec 21, 2012.

Description: Shian Zhang, Chenhui Lu, Tianqing Jia, Jianrong Qiu, and Zhenrong Sun In this paper, we theoretically demonstrate that the (2+1+1) resonance enhanced multi-photon ionization photoelectron spectroscopy in sodium atom can be effectively controlled by shaping femtosecond laser pulse with a pi phase step modulation in weak laser field, involving its total photoelectron en ... [J. Chem. Phys. 137, 174301 (2012)] published Fri Nov 2, 2012.

Description: T. Rouxel Abstract not available. [J. Chem. Phys. 137, 179902 (2012)] published Wed Nov 7, 2012.

Description: Philippe Rocheleau and Matthias Ernzerhof We present an extension of the single channel source-sink potential approach [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)] for molecular electronic devices (MEDs) to multiple channels. The proposed multichannel source-sink potential method relies on an eigenchannel descr ... [J. Chem. Phys. 137, 174112 (2012)] published Wed Nov 7, 2012.

Description: Rui Liu, Hongwei Xiong, and Minghui Yang An eight-dimensional quantum mechanical Hamiltonian has been proposed based on Palma and Clary's model in which the non-reacting CZ group keeps a C symmetry in the X + YCZ XY + CZ reaction J. Palma and D. C. Clary [J. Chem. Phys. 112, 1859 (2000)]. By transforming the original Cartesian coordin ... [J. Chem. Phys. 137, 174113 (2012)] published Wed Nov 7, 2012.

Description: Emile S. Medvedev The overtone vibrational transitions, i.e., transitions between states separated by more than one vibrational quantum play important role in many fields of physics and chemistry. The overtone transition is a purely quantum process associated with the so-called dynamical tunneling [Heller, E. J., The ... [J. Chem. Phys. 137, 174307 (2012)] published Wed Nov 7, 2012.

Description: Sean A. C. McDowell and Jerelle A. Joseph A stable complex, LiBrBrF, is predicted in which the negative Br atom of LiBr is anchored to the Br atom of BrF by a halogen bond, while the positively charged Li atom interacts with the lone pair electron density on the Br atom of BrF in a direction roughly perpendicular to the halogen bond. As far ... [J. Chem. Phys. 137, 171103 (2012)] published Wed Nov 7, 2012.

Description: Maria Elisa Crestoni, Barbara Chiavarino, Vincent Steinmetz, and Simonetta Fornarini The bare deprotonated 2,4-dinitrotoluene [DNT-H] anion, formed by electrospray ionization and trapped in a Paul ion-trap, has been investigated by IR multiple photon dissociation (IRMPD) spectroscopy and quantum chemical calculations at the B3LYP/6-311++G** level. IRMPD spectra were recorded in the ... [J. Chem. Phys. 137, 181101 (2012)] published Thu Nov 8, 2012.

Description: Paul L. Raston, Tao Liang, and Gary E. Douberly The HOOO hydridotrioxygen radical and its deuterated analog (DOOO) have been isolated in helium nanodroplets following the in situ association reaction between OH and O. The infrared spectrum in the 35003700 cm region reveals bands that are assigned to the nu (OH stretch) fundamental and nu + nu (OH ... [J. Chem. Phys. 137, 184302 (2012)] published Thu Nov 8, 2012.

Description: Miquel Torrent-Sucarrat, Josep M. Anglada, and Josep M. Luis The conformational flexibility of the expanded porphyrins allows them to achieve different topologies with distinct aromaticities and nonlinear optical properties (NLOP). For instance, it is possible to switch between Mobius and Huckel topologies applying only small changes in the external condition ... [J. Chem. Phys. 137, 184306 (2012)] published Fri Nov 9, 2012.

Description: Ruth A. Livingstone, James O. F. Thompson, Marija Iljina, Ross J. Donaldson, Benjamin J. Sussman et al. Time-resolved photoelectron imaging was used to investigate the dynamical evolution of the initially prepared S (pipi*) excited state of phenol (hydroxybenzene), catechol (1,2-dihydroxybenzene), resorcinol (1,3-dihydroxybenzene), and hydroquinone (1,4-dihydroxybenzene) following excitation at 267 nm ... [J. Chem. Phys. 137, 184304 (2012)] published Fri Nov 9, 2012.

Description: Daniele Coslovich, Marco Bernabei, and Angel J. Moreno We present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is known to yield cluster crystal phases for the corresponding ... [J. Chem. Phys. 137, 184904 (2012)] published Tue Nov 13, 2012.

Description: Perttu Lantto, Sanna Kangasvieri, and Juha Vaara Fully quantum-mechanical treatment of the effects of thermal rovibrational motion in a heavy-element molecule with relativistic effects is carried out for the heavy Xe and light F nuclear shieldings in the linear XeF molecule. More importantly, purely quantum-mechanical, intramolecular phenomena, th ... [J. Chem. Phys. 137, 214309 (2012)] published Wed Dec 5, 2012.

Description: Nowadays, optical sensors are used to digitize sculptural artworks by exploiting various contactless technologies. Cultural Heritage applications may concern 3D reconstructions of sculptural shapes distinguished by small details distributed over large surfaces. These applications require robust multi-view procedures based on aligning several high resolution 3D measurements. In this paper, the integration of a 3D structured light scanner and a stereo photogrammetric sensor is proposed with the aim of reliably reconstructing large free form artworks. The structured light scanner provides high resolution range maps captured from different views. The stereo photogrammetric sensor measures the spatial location of each view by tracking a marker frame integral to the optical scanner. This procedure allows the computation of the rotation-translation matrix to transpose the range maps from local view coordinate systems to a unique global reference system defined by the stereo photogrammetric sensor. The artwork reconstructions can be further augmented by referring metadata related to restoration processes. In this paper, a methodology has been developed to map metadata to 3D models by capturing spatial references using a passive stereo-photogrammetric sensor. The multi-sensor framework has been experienced through the 3D reconstruction of a Statue of Hope located at the English Cemetery in Florence. This sculptural artwork has been a severe test due to the non-cooperative environment and the complex shape features distributed over a large surface.

Description: Appliance Load Monitoring (ALM) is essential for energy management solutions, allowing them to obtain appliance-specific energy consumption statistics that can further be used to devise load scheduling strategies for optimal energy utilization. Fine-grained energy monitoring can be achieved by deploying smart power outlets on every device of interest; however it incurs extra hardware cost and installation complexity. Non-Intrusive Load Monitoring (NILM) is an attractive method for energy disaggregation, as it can discern devices from the aggregated data acquired from a single point of measurement. This paper provides a comprehensive overview of NILM system and its associated methods and techniques used for disaggregated energy sensing. We review the state-of-the art load signatures and disaggregation algorithms used for appliance recognition and highlight challenges and future research directions.

Description:  A variety of microrobots have commonly been used in the fields of biomedical engineering and underwater operations during the last few years. Thanks to their compact structure, low driving power, and simple control systems, microrobots can complete a variety of underwater tasks, even in limited spaces. To accomplish our objectives, we previously designed several bio-inspired underwater microrobots with compact structure, flexibility, and multi-functionality, using ionic polymer metal composite (IPMC) actuators. To implement high-position precision for IPMC legs, in the present research, we proposed an electromechanical model of an IPMC actuator and analysed the deformation and actuating force of an equivalent IPMC cantilever beam, which could be used to design biomimetic legs, fingers, or fins for an underwater microrobot. We then evaluated the tip displacement of an IPMC actuator experimentally. The experimental deflections fit the theoretical values very well when the driving frequency was larger than 1 Hz. To realise the necessary multi-functionality for adapting to complex underwater environments, we introduced a walking biomimetic microrobot with two kinds of motion attitudes: a lying state and a standing state. The microrobot uses eleven IPMC actuators to move and two shape memory alloy (SMA) actuators to change its motion attitude. In the lying state, the microrobot implements stick-insect-inspired walking/rotating motion, fish-like swimming motion, horizontal grasping motion, and floating motion. In the standing state, it implements inchworm-inspired crawling motion in two horizontal directions and grasping motion in the vertical direction. We constructed a prototype of this biomimetic microrobot and evaluated its walking, rotating, and floating speeds experimentally. The experimental results indicated that the robot could attain a maximum walking speed of 3.6 mm/s, a maximum rotational speed of 9°/s, and a maximum floating speed of 7.14 mm/s. Obstacle-avoidance and swimming experiments were also carried out to demonstrate its multi-functionality.

Description: Jan-Michael Y. Carrillo and Andrey V. Dobrynin We performed molecular dynamics simulations and theoretical analysis of nanoparticle pulling off from adhesive substrates. Our theoretical model of nanoparticle detachment is based on the Kramers' solution of the stochastic barrier crossing in effective one-dimensional potential well. The activation ... [J. Chem. Phys. 137, 214902 (2012)] published Fri Dec 7, 2012.

Description: Joseph E. Reiner, Arvind Balijepalli, Joseph W. F. Robertson, Bryon S. Drown, Daniel L. Burden et al. Over 15 years ago, the ability to electrically detect and characterize individual polynucleotides as they are driven through a single protein ion channel was suggested as a potential method for rapidly sequencing DNA, base-by-base, in a ticker tape-like fashion. More recently, a variation of this me ... [J. Chem. Phys. 137, 214903 (2012)] published Fri Dec 7, 2012.

Description: Thomas J. Lane and Vijay S. Pande Motivated by the observed time scales in protein systems said to fold downhill, we have studied the finite, linear master equation, with uniform rates forward and backward as a model of the downhill process. By solving for the system eigenvalues, we prove the claim that in situations where there is ... [J. Chem. Phys. 137, 215106 (2012)] published Fri Dec 7, 2012.

Description: Ji-Dong Zhang and Xin-Lu Cheng Oxy-s-triazine (OST) is one of the important Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) decomposition products, while it is yet not fully clear how it is formed up to now. The study systematically investigates the reaction of s-triazine (TAZ) with nitrate radical (NO) using computational chemistr ... [J. Chem. Phys. 137, 214317 (2012)] published Fri Dec 7, 2012.

Description: Joseph Ivanic, Michael W. Schmidt, and Brian Luke The ground-state properties of (NO) and (NO) have been investigated using multireference second-order perturbation theory (MRMP2) and include a two-tier extrapolation to the complete basis set (CBS) limit. For the NO dimer the MRMP2(18,14)/CBS predicted structure, binding energy (with respect to 2NO ... [J. Chem. Phys. 137, 214316 (2012)] published Fri Dec 7, 2012.

Description: Nicholas S. Shuman, Thomas M. Miller, and A. A. Viggiano Thermal electron attachment rate constants for a series of small fluorocarbon radicals (CF, CF, 1-CF, 2-CF, CF, CFO) were measured from 300 to 600 K using the variable electron and neutral density attachment mass spectrometry method. With the exception of CF, for which no attachment was observed, al ... [J. Chem. Phys. 137, 214318 (2012)] published Fri Dec 7, 2012.

Description: S. Y. Mashayak and N. R. Aluru We develop thermodynamic state-dependent single-site isotropic coarse-grained potentials to predict the structure of water confined inside graphene slit-like channels by two multiscale simulation approaches: the coarse-grained molecular dynamics (CG-MD) and the empirical potential-based quasi-contin ... [J. Chem. Phys. 137, 214707 (2012)] published Fri Dec 7, 2012.

Description: An infrared ceiling sensor network system is reported in this study to realize behavior analysis and fall detection of a single person in the home environment. The sensors output multiple binary sequences from which we know the existence/non-existence of persons under the sensors. The short duration averages of the binary responses are shown to be able to be regarded as pixel values of a top-view camera, but more advantageous in the sense of preserving privacy. Using the “pixel values” as features, support vector machine classifiers succeeded in recognizing eight activities (walking, reading, etc.) performed by five subjects at an average recognition rate of 80.65%. In addition, we proposed a martingale framework for detecting falls in this system. The experimental results showed that we attained the best performance of 95.14% (F1 value), the FAR of 7.5% and the FRR of 2.0%. This accuracy is not sufficient in general but surprisingly high with such low-level information. In summary, it is shown that this system has the potential to be used in the home environment to provide personalized services and to detect abnormalities of elders who live alone.

Description: The overall aim of our research is to develop a monitoring system for neonatal intensive care units. Long-term EEG monitoring in newborns require that the electrodes don’t harm the sensitive skin of the baby, an especially relevant feature for premature babies. Our approach to EEG monitoring is based on several electrodes distributed over the head of the baby, and since the weight of the head always will be on some of them, any type of hard electrode will inevitably cause a pressure-point that can irritate the skin. Therefore, we propose the use of soft conductive textiles as EEG electrodes, primarily for neonates, but also for other kinds of unobtrusive long-term monitoring. In this paper we have tested two types of textile electrodes on five healthy adults and compared them to standard high quality electrodes. The acquired signals were compared with respect to morphology, frequency distribution, spectral coherence, correlation and power line interference sensitivity, and the signals were found to be similar in most respects. The good measurement performance exhibited by the textile electrodes indicates that they are feasible candidates for EEG recording, opening the door for long-term EEG monitoring applications.

Description: Thomas Halverson and Bill Poirier In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a weylet basis set (orthogonaliz ... [J. Chem. Phys. 137, 224101 (2012)] published Mon Dec 10, 2012.

Description: Jose Guadalupe Ibarra-Armenta, Alberto Martin-Molina, Klemen Bohinc, and Manuel Quesada-Perez In this work, the effects of the internal structure of charge for ions are analyzed by means of Monte Carlo simulations within a modified primitive model of electric double layer with spheroidal ions. The simulation results are compared to those obtained from a generalized Poisson-Boltzmann theory, ... [J. Chem. Phys. 137, 224701 (2012)] published Mon Dec 10, 2012.

Description: Jean-Christophe Denis, Stefan Schumacher, and Ian Galbraith To model intermolecular excitation transfer between organic chromophores in the framework of Forster theory, the interaction matrix element is needed for all relative orientations and separations of chromophores. Simulations of extended multi-chromophoric systems thus require a fast but reliable app ... [J. Chem. Phys. 137, 224102 (2012)] published Mon Dec 10, 2012.

Description: Quan Shuai (帅全) , Huilin Pan (潘慧琳) , Jiayue Yang (杨家岳) , Dong Zhang (张冬) , Bo Jiang (姜波) et al. The dynamics of the O(D) + CD --〉 OD + CD reaction has been studied using the crossed molecular beam technique with sliced velocity map imaging. Internally excited CD products were detected using a (2+1) resonance-enhanced multiphoton ionization with state resolution. Dual reaction mechanisms, inser ... [J. Chem. Phys. 137, 224301 (2012)] published Mon Dec 10, 2012.

Description: Brian R. Landry and Joseph E. Subotnik Abstract not available. [J. Chem. Phys. 137, 229901 (2012)] published Mon Dec 10, 2012.

Description: Robert M. Parrish, Edward G. Hohenstein, Todd J. Martinez, and C. David Sherrill The least-squares tensor hypercontraction (LS-THC) representation for the electron repulsion integral (ERI) tensor is presented. Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five second-order tensors [E. G. Hohe ... [J. Chem. Phys. 137, 224106 (2012)] published Tue Dec 11, 2012.

Description: Edward G. Hohenstein, Robert M. Parrish, C. David Sherrill, and Todd J. Martinez The manipulation of the rank-four tensor of double excitation amplitudes represents a challenge to the efficient implementation of many electronic structure methods. We present a proof of concept for the approximation of doubles amplitudes in the tensor hypercontraction (THC) representation. In part ... [J. Chem. Phys. 137, 221101 (2012)] published Tue Dec 11, 2012.

Description: Haitao Jia, Haiying Huang, Tianbai He, and Yumei Gong The inverted phase, in which the swollen minority block plus solvent forms the continuous microdomain, has been frequently observed in block copolymer (BCP)/preferential good solvent solutions in our previous experimental works. In this paper, self-consistent field theory is employed to study the fo ... [J. Chem. Phys. 137, 224902 (2012)] published Tue Dec 11, 2012.

Description: Deepak Kumar, Shankar Ghosh, and S. Bhattacharya Dynamical processes involved in weak adhesion are explored through a single cycle of an optically trapped Brownian colloidal silica particle detaching from, and reattaching to, a glass substrate immersed in a fluid in the presence of an externally applied force. Micro-rheology, video-microscopy, and ... [J. Chem. Phys. 137, 224901 (2012)] published Tue Dec 11, 2012.

Description: Corentin Boilleau, Nicolas Suaud, and Nathalie Guihery In spin-crossover (SCO) compounds exhibiting a light induced excited spin state trapping (LIESST) effect, the thermodynamic T and kinetic T(LIESST) temperature values depend on the features of the potential energy surfaces (PES) of the two lowest singlet and quintet states but also on vibrational co ... [J. Chem. Phys. 137, 224304 (2012)] published Tue Dec 11, 2012.

Description: Yoji Kubota, Akira Yoshimori, Nobuyuki Matubayasi, Makoto Suzuki, and Ryo Akiyama We have calculated the dielectric relaxation of water around an ion using molecular dynamics simulations. The collective motion of water near the ion showed fast relaxation, whereas the reorientational motion of individual water molecules does not have the fast component. The ratio of the relaxation ... [J. Chem. Phys. 137, 224502 (2012)] published Tue Dec 11, 2012.

Description: Davide Mantegazzi, Carmen Sanchez-Valle, Eric Reusser, and Thomas Driesner The thermodynamic properties of a 1 m NaSO solution have been determined to 773 K and 3 GPa from acoustic velocity measurements in externally heated diamond anvil cell using Brillouin spectroscopy. The measured acoustic velocities were inverted to obtain the density of the aqueous electrolyte soluti ... [J. Chem. Phys. 137, 224501 (2012)] published Tue Dec 11, 2012.

Description: Stephanie Valleau, Alexander Eisfeld, and Alan Aspuru-Guzik We investigate on the procedure of extracting a spectral density from mixed QM/MM calculations and employing it in open quantum systems models. In particular, we study the connection between the energy gap correlation function extracted from ground state QM/MM and the bath spectral density used as i ... [J. Chem. Phys. 137, 224103 (2012)] published Tue Dec 11, 2012.

Description: Zorka Smedarchina, Willem Siebrand, and Antonio Fernandez-Ramos A new instanton approach is reported to tunneling at zero-temperature in multidimensional (MD) systems in which a light particle is transferred between two equivalent heavy sites. The method is based on two concepts. The first is that an adequate MD potential energy surface can be generated from inp ... [J. Chem. Phys. 137, 224105 (2012)] published Tue Dec 11, 2012.

Description: Robin Haunschild, John P. Perdew, and Gustavo E. Scuseria We investigate the parameter dependence of the error of the hybrid of the revised Tao-Perdew-Staroverov-Scuseria (revTPSSh) density functional for the exchange-correlation energy within popular molecular test sets. In particular, we allow for satisfaction of a possibly tighter Lieb-Oxford lower boun ... [J. Chem. Phys. 137, 224104 (2012)] published Tue Dec 11, 2012.

Description: Gerald R. Kneller and Guillaume Chevrot This paper addresses the question to which extent anisotropic atomic motions in proteins impact angular-averaged incoherent neutron scattering intensities, which are typically recorded for powder samples. For this purpose, the relevant correlation functions are represented as multipole series in whi ... [J. Chem. Phys. 137, 225101 (2012)] published Tue Dec 11, 2012.

Description: Lan Cheng, Stella Stopkowicz, John F. Stanton, and Jurgen Gauss We report nonrelativistic and scalar-relativistic coupled-cluster calculations of the copper quadrupole-coupling constants for eleven small copper-containing compounds. It is shown to be necessary to treat both electron-correlation and scalar-relativistic effects on the same footing even for a quali ... [J. Chem. Phys. 137, 224302 (2012)] published Tue Dec 11, 2012.

Description: Louise B. Wright and Tiffany R. Walsh The ability to exert molecular-level control at the aqueous interface between biomolecules and inorganic substrates is pivotal to advancing applications ranging from sustainable manufacturing to targeted therapeutics. Progress is hindered by a lack of structural information of these interfaces with ... [J. Chem. Phys. 137, 224702 (2012)] published Tue Dec 11, 2012.

Description: H. Ruf, C. Handschin, A. Ferre, N. Thire, J. B. Bertrand et al. We study theoretically and experimentally the electronic relaxation of NO molecules excited by absorption of one ~400 nm pump photon. Semiclassical simulations based on trajectory surface hopping calculations are performed. They predict fast oscillations of the electronic character around the inters ... [J. Chem. Phys. 137, 224303 (2012)] published Tue Dec 11, 2012.

Description: Roberto Lambert and Nancy Makri We present a quantum-classical methodology for propagating the density matrix of a system coupled to a polyatomic (large molecular or solvent) environment. The system is treated via a full path integral, while the dynamics of the environment is approximated in terms of classical trajectories. We obt ... [J. Chem. Phys. 137, 22A553 (2012)] published Tue Dec 4, 2012.

Description: Roberto Lambert and Nancy Makri We consider rigorous path integral descriptions of the dynamics of a quantum system coupled to a polyatomic environment, assuming that the latter is well approximated by classical trajectories. Earlier work has derived semiclassical or purely classical expressions for the influence functional from t ... [J. Chem. Phys. 137, 22A552 (2012)] published Tue Dec 4, 2012.

Description: Werner Jakubetz This paper presents a systematic numerical investigation of background state participation in STIRAP (stimulated Raman-adiabatic passage) population transfer among vibrational states, focusing on the consequences for the robustness of the method. The simulations, which are performed over extended gr ... [J. Chem. Phys. 137, 224312 (2012)] published Thu Dec 13, 2012.

Description: George D. J. Phillies Measurements of diffusion and driven motion by probe particles in polymer solutions constrain theoretical models of polymer solution dynamics. In this paper, motions of large, intermediate (smaller than a polymer chain, larger than a solvent molecule), and small (solvent, ion) probes through polymer ... [J. Chem. Phys. 137, 224905 (2012)] published Thu Dec 13, 2012.

Description: Jason D. Goodpaster, Taylor A. Barnes, Frederick R. Manby, and Thomas F. Miller, III Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In ... [J. Chem. Phys. 137, 224113 (2012)] published Thu Dec 13, 2012.

Description: F. Ben Salem, M. Ben El Hadj Rhouma, F. Spiegelman, J.-M. Mestdagh, and M. Hochlaf The electronic state properties of NaXe are investigated using ab initio methodologies and various pseudopotential approaches for comparison. The spectroscopic terms and dipole moments of the lowest electronic states up to the Na(3d) +Xe dissociation limit are determined. The difference between vale ... [J. Chem. Phys. 137, 224310 (2012)] published Thu Dec 13, 2012.

Description: Raphael Wittkowski, Hartmut Lowen, and Helmut R. Brand In the past decade, classical dynamical density functional theory (DDFT) has been developed and widely applied to the Brownian dynamics of interacting colloidal particles. One of the possible derivation routes of DDFT from the microscopic dynamics is via the Mori-Zwanzig-Forster projection operator ... [J. Chem. Phys. 137, 224904 (2012)] published Thu Dec 13, 2012.

Description: Robert F. Berg and Michael R. Moldover Commercially manufactured meters that measure the flow of a process gas are often calibrated with a known flow of a surrogate gas. This requires an accurate model of the flow meter and accurate values of the relevant thermophysical properties for both gases. In particular, calibrating a laminar flow ... [J. Phys. Chem. Ref. Data 41, 043104 (2012)] published Thu Dec 13, 2012.

Description: In this paper, a laboratory goniometer system for performing multi-angular measurements under controlled illumination conditions is described. A commercially available robotic arm enables the acquisition of a large number of measurements over the full hemisphere within a short time span making it much faster than other goniometers. In addition, the presented set-up enables assessment of anisotropic reflectance and emittance behaviour of soils, leaves and small canopies. Mounting a spectrometer enables acquisition of either hemispherical measurements or measurements in the horizontal plane. Mounting a thermal camera allows directional observations of the thermal emittance. This paper also presents three showcases of these different measurement set-ups in order to illustrate its possibilities. Finally, suggestions for applying this instrument and for future research directions are given, including linking the measured reflectance anisotropy with physically-based anisotropy models on the one hand and combining them with field goniometry measurements for joint analysis with remote sensing data on the other hand. The speed and flexibility of the system offer a large added value to the existing pool of laboratory goniometers.

Description: Optical waveguide lightmode spectroscopy (OWLS) is usually applied as a biosensor system to the sorption-desorption of proteins to waveguide surfaces. Here, we show that OWLS can be used to monitor the quality of oxide thin film materials and of coatings of pulsed laser deposition synthesized CdSe quantum dots (QDs) intended for solar energy applications. In addition to changes in data treatment and experimental procedure, oxide- or QD-coated waveguide sensors must be synthesized. We synthesized zinc stannate (Zn2SnO4) coated (Si,Ti)O2 waveguide sensors, and used OWLS to monitor the relative mass of the film over time. Films lost mass over time, though at different rates due to variation in fluid flow and its physical effect on removal of film material. The Pulsed Laser Deposition (PLD) technique was used to deposit CdSe QD coatings on waveguides. Sensors exposed to pH 2 solution lost mass over time in an expected, roughly exponential manner. Sensors at pH 10, in contrast, were stable over time. Results were confirmed with atomic force microscopy imaging. Limiting factors in the use of OWLS in this manner include limitations on the annealing temperature that maybe used to synthesize the oxide film, and limitations on the thickness of the film to be studied. Nevertheless, the technique overcomes a number of difficulties in monitoring the quality of thin films in-situ in liquid environments.

Description: A sensitive flow injection chemiluminescence assay for carcinoembryonic antigen (CEA) detection based on signal amplification with gold nanoparticles (NPs) is reported in the present work. The sandwich system of CEA/anti-CEA/goat-anti-mouse IgG functionalized Au nanoparticles was used as the sensing platform. In order to improve detection sensitivity, a further gold enlargement step was developed based on the autocatalytic Au deposition of gold nanoprobes via the reduction of AuCl4− to Au0 on their surface in the presence of NH2OH·HCl. AuCl4−, which is a soluble product of gold nanoprobes, served as an analyte in the CL reaction for the indirect measurement of CEA. Under optimized conditions, the CL intensity of the system was linearly related to the logarithm of CEA concentration in the range of 100 pg∙mL−1 to 1,000 ng∙mL−1, with a detection limit of 20 pg∙mL−1.

Description: This paper considers the problem of designing power efficient routing with guaranteed delivery for sensor networks with unknown geographic locations. We propose HECTOR, a hybrid energy efficient tree-based optimized routing protocol, based on two sets of virtual coordinates. One set is based on rooted tree coordinates, and the other is based on hop distances toward several landmarks. In HECTOR, the node currently holding the packet forwards it to its neighbor that optimizes ratio of power cost over distance progress with landmark coordinates, among nodes that reduce landmark coordinates and do not increase distance in tree coordinates. If such a node does not exist, then forwarding is made to the neighbor that reduces tree-based distance only and optimizes power cost over tree distance progress ratio. We theoretically prove the packet delivery and propose an extension based on the use of multiple trees. Our simulations show the superiority of our algorithm over existing alternatives while guaranteeing delivery, and only up to 30% additional power compared to centralized shortest weighted path algorithm.

Description: Personalized medicine has the potential to improve our ability to maintain health and treat disease, while ameliorating continuously rising healthcare costs. Translation of basic research findings to clinical applications within regulatory compliance is required for personalized medicine to become the new foundation for practice of medicine. Deploying even a few of the thousands of potential diagnostic biomarkers identified each year as part of personalized treatment workflows requires clinically efficient biosensor technologies to monitor multiple biomarkers in patients in real time. This paper discusses a critical component of a regulatory system, a microcavity optical biosensor for label-free monitoring of biomolecular interactions at physiologically-relevant concentrations. While most current biosensor research focuses on improving sensitivity, this paper emphasizes other characteristics a biosensor technology requires to be practical in a clinical setting, presenting robust microcavity biosensors which are easy to manufacture and integrate with microfluidics into flexible and redesignable platforms making the microcavity biosensors deployable for continuous monitoring of biomarkers in body fluids in the clinic,  in dense 2D random arrays for high-throughput applications like drug-library screening in interactomics, and of the secretory behavior of single cells in the laboratory.

Description: In this work, a novel amperometric immunosensor based on multi-walled carbon nanotubes-thionine-chitosan (MWCNTs-THI-CHIT) nanocomposite film as electrode modified material was developed for the detection of chlorpyrifos residues. The nanocomposite film was dropped onto a glassy carbon electrode (GCE), and then the anti-chlorpyrifos monoclonal antibody was covalently immobilized onto the surface of MWCNTs-THI-CHIT/GCE using the crosslinking agent glutaraldehyde (GA). The modification procedure was characterized by using cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). Under the optimized conditions, a linear relationship between the relative change in peak current of different pulse voltammetry (DPV) and the logarithm of chlorpyrifos solution concentration was obtained in the range from 0.1 to 1.0 × 105 ng/mL with a detection limit of 0.046 ng/mL. The proposed chlorpyrifos immunosensor exhibited high reproducibility, stability, and good selectivity and regeneration, making it a potential alternative tool for ultrasensitive detection of chlorpyrifos residues in vegetables and fruits.