Chemistry Scholarly Works: Recent submissions
Now showing items 381-400 of 629
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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 ... -
Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
(American Institute of Physics, 2003-04-11)Extending to continuous potentials a cleaving wall molecular dynamics simulation method recently developed for the hard-sphere system [Phys. Rev. Lett. 85, 4751 (2000)], we calculate the crystal–melt interfacial free ... -
Structure of a soft-sphere fluid at a soft repulsive wall: A comparison of weighted density-functional theories
(American Institute of Physics, 2004-05-26)Density-functional theory is used to investigate the structure of a soft-sphere fluid at a soft wall. The fluid is modeled by an inverse sixth–power repulsive pair potential and the fluid particles interact with a flat ... -
The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations
(American Institute of Physics, 2006-09-05)We have calculated the interfacial free energy for the hard-sphere system, as a function of crystal interface orientation, using a method that examines the fluctuations in the height of the interface during molecular ...