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Chemistry: Recent submissions
Now showing items 601-620 of 964
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Calculation of the entropy of binary hard sphere mixtures from pair correlation functions
(American Institute of Physics, 1992-06-01)We evaluate the entropy of several binary hard sphere fluid mixtures using two approximate expressions that require as input only the pair correlation functions,g αβ(r). An approximation based on the incompressible limit ... -
Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystals
(American Institute of Physics, 1992-06-01)The isothermal elastic constants for the face‐centered‐cubic (fcc) and body‐centered‐cubic (bcc) hard‐sphere crystal are calculated for a range of densities using the modified weighted‐density functional of Denton and ... -
Consistent integral equations for two- and three-body-force models: Application to a model of silicon: Erratum
(American Physical Society, 1993-11-01)No abstract is available for this item. -
Consistent integral equations for two- and three-body-force models: Application to a model of silicon
(American Physical Society, 1993-04-01)Functional differentiation of systematic expansions for the entropy, in the grand ensemble [B. B. Laird and A. D. J. Haymet, Phys. Rev. A 45, 5680 (1992)], leads directly to consistent integral equations for classical ... -
Entropy of electrolytes
(American Institute of Physics, 1994-01-01)The entropy of 1–1 and 2–2 model electrolytes is calculated from an expansion in terms of the multiparticle correlation functions. For electrolytes, a simple truncation of this expansion is never sufficient for the accurate ... -
On the ratio T2/T1 for non‐Ohmic spectral densities
(American Institute of Physics, 1994-06-01)Defining T 1 and T 2 to be the population and phase relaxation times, respectively, for a two‐level system coupled to a bath, previous work for Ohmic spectral densities has shown, surprisingly, that in some instances T ... -
Simulation of the binary hard-sphere crystal/melt interface
(American Physical Society, 1996-12-01)We report results of molecular-dynamics simulations on a planar binary hard-sphere disordered facecentered-cubic [100] crystal/melt interface. From the analysis of the single-particle density and diffusion profiles for the ... -
The role of localization in glasses and supercooled liquids
(American Institute of Physics, 1996-01-01)Localized excitations (tunneling modes, soft harmonic vibrations) are believed to play a dominant role in the thermodynamics and transport properties of glasses at low temperature. Using instantaneous normal‐mode (INM) ... -
A symplectic method for rigid-body molecular simulation
(American Institute of Physics, 1997-06-19)Rigid-body molecular dynamics simulations typically are performed in a quaternion representation. The nonseparable form of the Hamiltonian in quaternions prevents the use of a standard leapfrog (Verlet) integrator, so ... -
Simulation of the hard-sphere crystal–melt interface
(American Institute of Physics, 1998-06-01)In this work, we examine in detail the structure and dynamics of the face-centered cubic (100) and (111) crystal–melt interfaces for systems consisting of approximately 104 hard spheres using molecular dynamics simulation. ... -
Weighted-density approximation for general nonuniform fluid mixtures
(American Physical Society, 1999-09-01)In order to construct a general density-functional theory for nonuniform fluid mixtures, we propose an extension to multicomponent systems of the weighted-density approximation of Curtin and Ashcroft [Phys. Rev. A 32, 2909 ... -
Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum
(American Physical Society, 2000-12-01)Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages [e.g., elastic constants (atT=0K), static lattice ... -
Symplectic algorithm for constant-pressure molecular dynamics using a Nosé–Poincaré thermostat
(American Institute of Physics, 2000-01-01)We present a new algorithm for isothermal–isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nosé–Poincaré thermostat, recently developed by Bond, ... -
The solid–liquid interfacial free energy of close-packed metals: Hard-spheres and the Turnbull coefficient
(American Institute of Physics, 2001-09-01)Largely due to its role in nucleation and crystal-growth, the free energy of the crystal-melt interfacial free energy is an object of considerable interest across a number of scientific disciplines, especially in the ... -
Simulations of binary hard-sphere crystal-melt interfaces: Interface between a one-component fcc crystal and a binary fluid mixture
(American Institute of Physics, 2002-01-01)The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase ... -
Instantaneous normal modes analysis of amorphous and supercooled silica
(American Physical Society, 2001-01-01)The dynamics of a model for amorphous and supercooled silica(SiO2), a strong glass former, is studied using instantaneous normal mode (INM) analysis. The INM spectra at a variety of temperatures are calculated via molecular ... -
Structure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid
(American Physical Society, 2002-10-15)Molecular-dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with an NaCl structure and its coexisting binary hard-sphere ... -
Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials
(American Institute of Physics, 2002-07-03)We present a set of second-order, time-reversible algorithms for the isothermal (NVT) molecular-dynamics (MD) simulation of systems with mixed hard-core/continuous potentials. The methods are generated by combining real-time ... -
Generalized dynamical thermostating technique
(American Physical Society, 2003-07-29)We demonstrate that the Nosé method for constant-temperature molecular-dynamics simulation [Mol. Phys. 52, 255 (1984)] can be substantially generalized by the addition of auxiliary variables to encompass an infinite variety ... -
Generating generalized distributions from dynamical simulation
(American Institute of Physics, 2003-03-18)We present a general molecular-dynamics simulation scheme, based on the Nosé thermostat, for sampling from arbitrary phase space distributions. We formulate numerical methods based on both Nosé–Hoover and Nosé–Poincaré ...