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  • 1
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    Equation of State for the Lennard-Jones Fluid (2016)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2016-05-07
    Description: An empirical equation of state correlation is proposed for the Lennard-Jones model fluid. The equation in terms of the Helmholtz energy is based on a large molecular simulation data set and thermal virial coefficients. The underlying data set consists of directly simulated residual Helmholtz energy derivatives with respect to temperature and density in the canonical ensemble. Using these data introduces a new methodology for developing equations of state from molecular simulation. The correlation is valid for temperatures 0.5 〈 T / T c 〈 7 and pressures up to p / p c = 500. Extensive comparisons to simulation data from the literature are made. The accuracy and extrapolation behavior are better than for existing equations of state.
    Print ISSN: 0047-2689
    Electronic ISSN: 1529-7845
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 2
    Electronic Resource
    Electronic Resource
    Evaporation of covalent clusters: Unimolecular decay of energized size-selected carbon cluster ions (C+n, 5≤n≤100) (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4817-4822 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The unimolecular decay of energized size-selected carbon clusters (C+n, 5≤n≤100) is investigated. The clusters are produced in a laser-generated plasma on the surface of a graphite rod. Directly extracted cations that decay on a μs time scale are probed in a double-focusing, reverse-geometry mass spectrometer. The unimolecular decomposition rates are extracted from metastable fraction measurements. We observe a dramatic discontinuous increase in the decay rate constant as a function of cluster size around mass C+c0 (factor of 5 to 10). Additionally, low rate constants, relative to the neighbors, are found for C+50, C+60, and C+70. The results are rationalized by postulating a phase transition from small "rigid'' clusters for n〈30 to larger "molten'' entities for n〉30. In this model local deviations in rate constant reflect the thermodynamic stabilities of the clusters. A further consequence of this model is that "magic'' numbers in the mass spectrum originate primarily from the intrinsic stability of the clusters with respect to evaporation and not from a kinetic growth mechanism.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457698
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  • 3
    Electronic Resource
    Electronic Resource
    Statistical thermodynamics in the classical molecular dynamics ensemble. I. Fundamentals (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3048-3059 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The statistical thermodynamics of a classical system composed of rigid molecules is considered in the molecular dynamics ensemble. Accepting Boltzmann's S=kB ln W as the basic assumption of statistical mechanics, exact formalisms for two classical choices of W are derived. Since there are no restrictions on the order of thermodynamic derivatives, any measurable quantity is directly accessible in this ensemble. Explicit statistical analogs are given for the derivatives of the Helmholtz energy including an approximation for the chemical potential. Basic phase space functions are identified and their properties are explored. It is shown that the complete thermodynamics is governed by small perturbations of these functions from universal behavior.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466446
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  • 4
    Electronic Resource
    Electronic Resource
    Statistical thermodynamics in the classical molecular dynamics ensemble. II. Application to computer simulation (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3060-3067 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The statistical thermodynamics of the classical molecular dynamics ensemble is applied to computer simulation. The general formalism [J. Chem. Phys. 100, 3048 (1994)] is worked out for pairwise additive intermolecular potentials. Specific use is made of the multicenter n/m-Mie interaction. Cutoff corrections for arbitrary thermodynamic functions are devised.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466447
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  • 5
    Electronic Resource
    Electronic Resource
    Statistical thermodynamics in the classical molecular dynamics ensemble. III. Numerical results (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3068-3078 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The statistical thermodynamics of the classical molecular dynamics ensemble [J. Chem. Phys. 100, 3048 (1994); 100, 3060 (1994)] is used in preliminary simulations of systems composed of spherical, linear, and octahedral model molecules. The predicted behavior of general energy and volume derivatives of the classical phase space integrals are shown to hold true. A number-of-particles dependence cannot be detected for any of 12 different thermodynamic properties. It is shown that a curious error compensation makes it impossible to discriminate between two classical choices for W in Boltzmann's entropy relation S=kB ln W.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466448
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  • 6
    Electronic Resource
    Electronic Resource
    Microcanonical Monte Carlo simulation of thermodynamic properties (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8816-8828 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A rigorous sampling procedure in configurational phase space is used to simulate any thermodynamic property in the microcanonical ensemble. It is shown how two classical choices of W in Boltzmann's S=kB ln W differ for small systems and become numerically equivalent in the thermodynamic limit. The same holds true for the comparison with classical molecular dynamics simulations. A comparison with the best empirical equations of state for the Lennard-Jones system shows that this Monte Carlo method is as accurate and reliable as any other simulation technique. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477552
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  • 7
    Electronic Resource
    Electronic Resource
    Thermodynamic properties of model molecules with hexagonal symmetry from statistical mechanical theory (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 9597-9614 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The thermodynamic behavior of planar hexagonal model molecules interacting through a 6- and 7-center Lennard-Jones potential is considered. The influence of molecular size on various thermodynamic properties is elucidated. It is shown that the second virial coefficients obey a microscopic scaling, which causes serious ambiguities for devising effective potential models for real substances. By use of a perturbation theory the vapor–liquid coexistence curves and the critical points are established. Some regularities of distinct properties on the pVT surface are found. The reduced coexisting curves can be used to obtain unambiguous potential parameters for real substances with hexagonal molecular scaffold by using only two experimental points. Thus, all results are rationalized by empirical correlations for easy use. For benzene as an example this procedure results in a model that reproduces vapor pressures and dew densities over two orders of magnitude. Bubble densities are given within a few percent and second virial coefficients are predicted within the experimental scatter throughout the measured temperature range. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472792
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  • 8
    Electronic Resource
    Electronic Resource
    Rheology, self-diffusion, and microstructure of charged colloids under simple shear by massively parallel nonequilibrium Brownian dynamics (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9234-9248 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The simple shearing of a suspension of charge-stabilized, colloidal particles close to the melting line is investigated by massively parallel, nonequilibrium Brownian dynamics (NEBD) simulation. The suspension undergoes a discontinuous transition from a distorted fluid structure to an ordered "string'' phase. Comparisons between simulations of 43 000, 4725 particles, and previous NEBD work on ≤500 particles proves that shear-induced ordering is not an artifact of the small system sizes. We also show that the shear-rate dependence of the rheological properties obtained from NEBD is different than those obtained from nonequilibrium molecular dynamics (NEMD), a consequence of the solvent damping not being present in NEMD. The validity of the Ree–Eyring model for viscosity and the stress-optic law for colloids are tested. Further, a type of generalized Stokes–Einstein relationship is discovered for systems under shear. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471613
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  • 9
    Electronic Resource
    Electronic Resource
    Microstructure and rheology of polydisperse, charged suspensions (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9249-9258 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonequilibrium Brownian dynamics simulations are used to study the effect of polydispersity on the thermodynamics, rheology, microstructure, and shear-induced disorder–order transition in suspensions of charged colloids. Approximately 43 000 particles with 2000 different components of a discretized Schulz distribution at polydispersities from 0% to 30% are simulated on a massively parallel computer. Recent advances in the integral equation theory for polydisperse suspensions are tested and verified with respect to both structure and equilibrium mechanical properties. The low shear rate rheology for both monodisperse and polydisperse suspensions is found to be well represented by the Ree–Eyring model. At higher shear rates an ordered "string'' phase is shear induced for low polydispersities (〈10%). Increasing the polydispersity further ((approximately-greater-than)20%) inhibits the ordering, suggesting the existence of a critical polydispersity beyond which a colloidal suspension cannot be induced into an ordered state by shearing. The validity of a generalized, nonequilibrium Stokes–Einstein relationship for polydisperse colloids is also investigated. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471614
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  • 10
    Electronic Resource
    Electronic Resource
    A continuous flow probe method for on-line introduction of liquid samples for detection by laser desorption with resonant two-photon ionization in supersonic beam mass spectrometry (1991)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 62 (1991), S. 957-962 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: A continuous flow probe is used as a direct inlet source for injection of liquid samples into a time-of-flight (TOF) mass spectrometer. The direct liquid inlet is coupled to laser desorption as a means of rapidly vaporizing the nonvolatile sample dissolved in the solvent for entrainment into a supersonic jet expansion. The target analyte is then selectively analyzed by resonance enhanced multiphoton ionization (REMPI) in the TOF device. This method demonstrates the ability to continuously inject thermally labile biological samples such as neurotransmitters and oligopeptides for detection and structural analysis by REMPI. In addition, sensitivity limits in the low ng regime are demonstrated with quantitation over 3 orders of magnitude.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1141984
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