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  • Molecular Diversity Preservation International  (10)
  • Wiley  (3)
  • 1
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    Reactive Random Walk Particle Tracking and Its Equivalence With the Advection‐Diffusion‐Reaction Equation (2019)
    Wiley
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    Publication Date: 2019
    Description: Abstract We present a reactive random walk particle‐tracking approach to describe bimolecular chemical reactions and show its equivalence with the advection‐diffusion‐reaction equation. The method is able to efficiently simulate reactions in d‐dimensional systems with homogeneous and spatially variable advection. Reactions among particles are determined by the reaction probability that is given in terms of the reaction rate coefficient, the total number of particles, and an interaction radius that describes the well‐mixed support volume at which all particles have the same probability to interact. The method is meshless and free of numerical dispersion. The method is validated for the bimolecular irreversible chemical reaction A + B→C in scenarios characterized by slow and fast chemical kinetics under diffusion and heterogeneous advection and diffusion.
    Print ISSN: 0043-1397
    Electronic ISSN: 1944-7973
    Topics: Architecture, Civil Engineering, Surveying , Geography
    Published by Wiley on behalf of American Geophysical Union (AGU).
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  • 2
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    Upscaling of Mixing‐Limited Bimolecular Chemical Reactions in Poiseuille Flow (2019)
    Wiley
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    Publication Date: 2019
    Description: Abstract We consider the fast irreversible bimolecular chemical reaction in the Poiseuille flow through a channel, in which A displaces B. This system allows to systematically study the impact of the interaction of interface deformation and diffusion on mixing and reactive transport. At early times, the reaction is diffusion controlled. With increasing time, advection begins to dominate and we find enhanced reaction efficiency due to the deformation of the interface between the two reactants. For times larger than the characteristic diffusion time across the channel, mixing and reaction are quantified by the Taylor dispersion coefficient. Predictions based on Taylor dispersion may significantly overestimate the reaction efficiency at preasymptotic times, when the system is characterized by incomplete mixing. This type of behaviors of incomplete mixing and reaction have been observed in heterogeneous systems across different scales. Channel flow allows to study them in detail for a well‐controlled system. We propose a dispersive lamella approach based on the concept of effective dispersion which accurately predicts the full evolution of the product mass. Specifically, this approach captures the impact of interface deformation and diffusive coalescence, which marks the transition to the Taylor regime. It gives insight into the mechanism of incomplete mixing and its consequences for reactive transport in more general porous media flows.
    Print ISSN: 0043-1397
    Electronic ISSN: 1944-7973
    Topics: Architecture, Civil Engineering, Surveying , Geography
    Published by Wiley on behalf of American Geophysical Union (AGU).
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  • 3
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    A Comparison of Beach Nourishment Methodology and Performance at Two Fringing Reef Beaches in Waikiki (Hawaii, USA) and Cadiz (SW Spain) (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-04-09
    Description: Fringing reefs have significant impacts on beach dynamics, yet there is little research on how they should be considered in beach nourishment design, monitoring, and conservation works. Thus, the behavior and characteristics of nourishment projects at two reef protected beaches, Royal Hawaiian Beach (RHB) in Hawaii, USA, and Victoria Beach (VB) in Cadiz, Spain, are compared to provide transferable information for future nourishment projects and monitoring in fringing reef environments. The nourishment cost at RHB was nine times higher than VB. This is partly due to lower total volume and a more complex placement and spreading method at RHB, despite the much closer borrow site at RHB. There was a significant difference in post-nourishment monitoring frequency and assessment of accuracy. RHB elevation was monitored quarterly for 2.7 years at 30 m-spaced profiles, compared to 5 years of biannual surveys of 50 m-spacing at VB. An additional problem related to the presence of reefs at both RHB and VB was estimating the beach volume increase after nourishment, due to variable definitions of the ‘beach’ area and high alongshore variability in reef topography. At sites where non-native sediment is used, it is imperative to understand how wave and current energy changes due to reefs will influence nourishment longevity. Thus, differences in erosion and accretion mechanisms at both beaches have been detected, though are still little understood. Moreover, discrepancies in sediment porosity between the two sites (which should be surveyed in future nourishments) have been found, probably due to differences in the nourishment sand transportation and distribution methods. In summary, more dialogue is needed to explicitly consider the influence of fringing reefs on coastal processes and beach nourishment projects.
    Electronic ISSN: 2077-1312
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Published by Molecular Diversity Preservation International
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  • 4
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    A Design Parameter for Reef Beach Profiles—A Methodology Applied to Cadiz, Spain (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-05-01
    Description: The southwestern coast of Spain is in a tidal zone (mesotidal) which causes the equilibrium profile to be developed in two different sections: the breakage section and the swash section. These two sections give rise to the typical bi-parabolic profile existing in tidal seas. The existence of areas with reefs/rocks which interrupt the normal development of the typical bi-parabolic profile causes different types of beach profiles. The objective of this article is designing an easy methodology for determining new formulations for the design parameters of the equilibrium profile of beaches with reefs in tidal seas. These formulations are applied on 16 profiles to quantify the error between the real profile data and the modelling results. A comparative analysis is extended to the formulations proposed by other authors, from which it is found that better results are obtained with the new formulations.
    Electronic ISSN: 2077-1312
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Published by Molecular Diversity Preservation International
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  • 5
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    Molecular Features of Non-Selective Small Molecule Antagonists of the Bradykinin Receptors (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-09-21
    Description: Angiotensin converting enzyme 2 (ACE2) downregulation is a key negative factor for the severity of lung edema and acute lung failure observed in patients infected with SARS-CoV-2. ACE2 downregulation affects the levels of diverse peptide mediators of the renin-agiotensin-aldestosterone and kallikrein-kinin systems, compromising vascular hemostasis. Increasing evidence suggests that the inflammatory response observed in covid-19 patients is initiated by the action of kinins on the bradykinin receptors. Accordingly, the use of bradykinin antagonists should be considered as a strategy for therapeutic intervention against covid-19 illness progression. Presently, icatibant is the only bradykinin antagonist drug approved. In the present report, we investigated the molecular features characterizing non-selective antagonists targeting the bradykinin receptors and carried out a in silico screening of approved drugs, aimed at the identification of compounds with a non-selective bradykinin antagonist profile that can be evaluated for drug repurposing. The study permitted to identify eight compounds as prospective non-selective antagonists of the bradykinin receptors, including raloxifene; sildenafil; cefepime; cefpirome; imatinib; ponatinib; abemaciclib and entrectinib.
    Electronic ISSN: 1424-8247
    Topics: Chemistry and Pharmacology
    Published by Molecular Diversity Preservation International
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  • 6
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    New Insights into the Stereochemical Requirements of the Bombesin BB1 Receptor Antagonists Binding (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-17
    Description: Members of the family of bombesinlike peptides exert a wide range of biological activities both at the central nervous system and in peripheral tissues through at least three G-Protein Coupled Receptors: BB1, BB2 and BB3. Despite the number of peptide ligands already described, only a few small molecule binders have been disclosed so far, hampering a deeper understanding of their pharmacology. In order to have a deeper understanding of the stereochemical features characterizing binding to the BB1 receptor, we performed the molecular modeling study consisting of the construction of a 3D model of the receptor by homology modeling followed by a docking study of the peptoids PD168368 and PD176252 onto it. Analysis of the complexes permitted us to propose prospective bound conformations of the compounds, consistent with the experimental information available. Subsequently, we defined a pharmacophore describing minimal stereochemical requirements for binding to the BB1 receptor that was used in silico screening. This exercise yielded a set of small molecules that were purchased and tested, showing affinity to the BB1 but not to the BB2 receptor. These molecules exhibit scaffolds of diverse chemical families that can be used as a starting point for the development of novel BB1 antagonists.
    Electronic ISSN: 1424-8247
    Topics: Chemistry and Pharmacology
    Published by Molecular Diversity Preservation International
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  • 7
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    Influence of sieving time on the efficiency and accuracy of grain-size analysis of beach and dune sands (2013)
    Wiley
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    Publication Date: 2013-05-01
    Print ISSN: 0037-0746
    Electronic ISSN: 1365-3091
    Topics: Geosciences
    Published by Wiley
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  • 8
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    Efficiency of Marine Bacteria and Yeasts on the Biocontrol Activity of Pythium ultimum in Ancho-Type Pepper Seedlings (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-03-18
    Description: Ancho-type pepper (Capsicum annuum L.) is a crop susceptible to Pythium ultimum, which has already been controlled with synthetic fungicide applications; however, marine antagonist microorganisms could be an alternative source of control. The efficiency in vitro and in vivo of marine bacteria and yeasts was determined against P. ultimum. The inhibition of the radial growth of P. ultimum was quantified in vitro by the bacteria Stenotrophomonas rhizophila KM01 and KM02; Bacillus subtilis RBM01 and RBM02, B. amyloliquefaciens 2RLBF and 3R4CF; and Pseudomonas spp. 2R6BF and 2RE9CF, as well as the yeasts Debaryomyces hansenii 1R11AB, 1R11CB, and LL01 and Cryptococcus laurentii 2R3BF and 2R1CB. The β-1,3-glucanase activity of the marine microorganisms was quantified in the presence of the phytopathogen. The disease index (DI), growth parameters, and colony forming units (CFU) were determined in ancho-type pepper plants inoculated with marine bacteria, yeasts, and P. ultimum. The radial zone of the phytopathogen was inhibited by 80% and 75% by S. rhizophila KM01 and C. laurentii 2R1CB, respectively. D. hansenii LL01 and S. rhizophila KM02 showed the highest activity of β-1,3-glucanase, with 6060 U/mL and 47 U/mL, respectively. B. subtilis RBM02 protected 100% of the plants from the oomycete, and an increase was quantified in all the growth parameters and CFU. The use of these marine bacteria and yeasts are, therefore, an option for P. ultimum biocontrol in ancho-type pepper plants, thereby minimizing the application of synthetic fungicides.
    Electronic ISSN: 2073-4395
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition , Economics
    Published by Molecular Diversity Preservation International
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  • 9
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    Influence of a Reef Flat on Beach Profiles Along the Atlantic Coast of Morocco (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-03-12
    Description: The North Atlantic coast of Morocco is characterised by a flat rocky outcrop in the south (Asilah Beach) and a sandy beach free of rocky outcrops in the north (Charf el-Akab). These natural beaches were monitored for a period of two years (April 2005–January 2007) and two different profiles (one for each beach) were analysed based on differences in the substrate. Topographic data were analysed using statistics and empirical orthogonal functions (EOFs) to determine beach slope and volumetric changes over time. Several morphologic phenomena were identified (accretion/erosion and seasonal tilting of beach profiles around different hinge points), attesting to their importance in explaining variability in the data. Periods of accretion were similar in both profiles, but the volumetric rate of change was faster in the sand-rich (SR) profile than in the reef flat (RF) profile. Moreover, the erosion rate for the SR profile was greater than the RF profile (135.18 m3/year vs. 55.39 m3/year). Therefore, the RF acted as a geological control on the evolution of its profile because of wave energy attenuation. Thus, special attention should be given to the RF profile, which has larger slopes, less amounts of mobilised sand, and slower erosion/accretion rates than the SR profile.
    Electronic ISSN: 2073-4441
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Published by Molecular Diversity Preservation International
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  • 10
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    Review of Wind Models at a Local Scale: Advantages and Disadvantages (2021)
    Molecular Diversity Preservation International
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    Publication Date: 2021-03-13
    Description: Wind forecasts are widely spread because of the growth in wind power, but also because there are other applications to consider, such as the long-term scenario forecasts regarding the effects of global warming. Overall, there have been big developments in global circulation models (GCM) that inform future scenarios at the large scale, but wind forecast at a local scale is a problem that has not totally been solved. It should be possible to estimate the winds in the near field with a certain accuracy, which is interesting for aspects such as the blowing of incident wind at wind farms, the wind on a dune in movement, or the wind blowing in a harbour. Therefore, a data-driven wind transference equation at a local scale is needed. Among the conclusions, it is worthy to state that the statistical downscaling techniques are suitable for application as a statistical inference at small scales. The aim of this paper is therefore to review the current methods and techniques used and show the different methodologies and their applications in the field. Additional targets will be to identify the advantages, disadvantages, or limitations of the current models at the local scale and propose research to find possible improvements.
    Electronic ISSN: 2077-1312
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Published by Molecular Diversity Preservation International
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