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Molecular dynamics of liquid alkanes
The method of molecular dynamics is applied to the simulation of liquid systems of n-alkanes. The model used is a semi-rigid one with fixed C—C bonds and C—C—C angles. In addition to the static andExpand
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Statistical mechanics of surface phenomena: I. A cluster expansion for the surface tension
Abstract The grand partition function of a finite system of interacting molecules is expressed in the form of a cluster expansion in such a way that all surface contributions are retained. A new typeExpand
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Self-avoiding walks on the simple cubic lattice
Abstract Four-choice and five-choice self-avoiding walks are enumerated exactly on the simple cubic lattice up to 16 steps and 15 steps, respectively. The asymptotic behaviour of their number,Expand
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Phase transitions in two-dimensional lattice gases of hard-core molecules. The triangular lattice
The thermodynamic properties of assemblies of molecules with a hard core on a triangular lattice have been investigated by the matrix method and by series expansions. Three particular cases have beenExpand
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Velocity-inversion and irreversibility in a dilute gas of hard disks
Abstract Anti-kinetic situations created in a dilute gas of hard disks by suddenly reversing all velocities, are shown to present some character of instability.
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Phase Transitions in Two‐Dimensional Lattice Gases of Hard‐Square Molecules
The thermodynamic properties of lattice gases of hard‐square molecules on a two‐dimensional square lattice are investigated with special emphasis on the occurence of phase transitions. ThreeExpand
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Molecular dynamics simulation of the diffusion of n-butane and i-butane in silicalite
Diffusion of the two isomers of butane in silicalite is simulated by molecular dynamics at 300 K and low loading; it appears that n-butane diffuses much more rapidly, due to its elongated transExpand
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Statistical mechanics of chain molecules at an interface
Abstract A new technique, derived from Nagle's method for the bulk phase, is applied to a monomer-dimer mixture on a regular lattice, in order to obtain the surface tension and adsorption (only theExpand
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