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Molecular dynamics simulations at constant pressure and/or temperature
In the molecular dynamics simulation method for fluids, the equations of motion for a collection of particles in a fixed volume are solved numerically. The energy, volume, and number of particles are
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters
The properties of small clusters of Lennard-Jones atoms were studied by using molecular dynamics simulations. Clusters containing from 13 to 147 atoms were found to undergo a transition, analogous to
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids
The different roles the attractive and repulsive forces play in forming the equilibrium structure of a Lennard‐Jones liquid are discussed. It is found that the effects of these forces are most easily
A computer simulation method for the calculation of equilibrium constants for the formation of physi
An improved metal stamped and formed screw is disclosed. The subject screw is stamped and formed from continuous web of metal stock to form a plurality of screws joined by a carrier strip. The thus
Kinetic Ising model of the glass transition
Developpement d'une theorie des graphes pour des modeles d'Ising cinetiques a retournement de spins isoles. Application a une classe de modeles de spins presentant une dynamique fortement
Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids
The optimized cluster expansion methods developed in the first article of this series (I) are generalized to apply to molecular fluids. These methods make use of summations of ring and chain cluster
Testing mode-coupling theory for a supercooled binary Lennard-Jones mixture
Abstract We have performed a molecular dynamics computer simulation study to investigate the dynamical behavior of a supercooled simple liquid for comparison with the predictions of mode-coupling
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models.
The present work develops a formal statistical mechanical framework for the MS-CG method and demonstrates that the variational principle underlying the method may, in principle, be employed to determine the many-body potential of mean force (PMF) that governs the equilibrium distribution of positions of the CG sites for theMS-CG models.
Facilitated kinetic Ising models and the glass transition
The class of ‘‘facilitated’’ kinetic Ising models introduced in a recent letter is investigated in greater detail. An interpretation of the models in terms of relaxation processes in dense fluids is