Random packings and the structure of simple liquids II. The molecular geometry of simple liquids

Machine calculations by Monte Carlo methods enable us to simulate real liquids in real space, and to reproduce the thermodynamic properties of a real liquid assembly. On the basis of the geometrical descriptions of part I, the structures of these simulated arrays are compared with the random packing. The results demonstrate the essential validity of Bernal’s concept of the liquid state; moreover, by artificially hardening the interaction potential, we can throw light upon the structural differences between real and idealized systems.

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Random packings and the structure of simple liquids. I. The geometry of random close packing

Proceedings of the Royal Society of London Series A - Mathematical and Physical Sciences ◽

10.1098/rspa.1970.0189 ◽

1970 ◽

Vol 319 (1539) ◽

pp. 479-493 ◽

Cited By ~ 1075

Keyword(s):

Hard Spheres ◽

Real Space ◽

Close Packing ◽

Topological Properties ◽

Statistical Geometry ◽

Science And Engineering ◽

Simple Liquids ◽

Structure Of Simple Liquids ◽

Structural Descriptions ◽

Random Packings

In his Bakerian Lecture, Bernal (1964) discussed those ideas of restricted irregularity which are physically realized in random packings of equal hard spheres, with particular reference to the structure of simple liquids. He stressed the need for a science of ‘statistical geometry ’, and took the first steps himself by proposing possible ways of describing such arrays. In this paper, these and other associated ideas are briefly described and extended by deriving an equivalent set of polyhedral subunits essentially inverse to the packing in real space. Examination of two independent high density arrays demonstrates the repro-ducibility of certain metrical and topological properties of these polyhedra, and their correlations over larger elements of volume. As a result, several possible ‘descriptive parameters’ are proposed. Although these essentially ‘numerical’ characteristics facilitate sensitive structural descriptions of any assembly of micro- and macroscopic subunits, we are still unable to characterize an irregular array in formal mathematical terms. Such a formulation of statistical geometry could be a powerful tool for tackling important problems in many branches of science and engineering.

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Prediction of equilibrium thermodynamic properties of simple liquids in the model with four-parametric oscillating interaction potential

Technical Physics ◽

10.1134/s1063784215030160 ◽

2015 ◽

Vol 60 (3) ◽

pp. 317-326

Author(s):

I. K. Loktionov

Keyword(s):

Thermodynamic Properties ◽

Interaction Potential ◽

Equilibrium Thermodynamic ◽

Simple Liquids

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Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

Physical Chemistry Chemical Physics ◽

10.1039/c7cp00652g ◽

2017 ◽

Vol 19 (12) ◽

pp. 8307-8321 ◽

Cited By ~ 5

Author(s):

Dennis Kuchenbecker ◽

Felix Uhl ◽

Harald Forbert ◽

Georg Jansen ◽

Dominik Marx

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Ab Initio ◽

Path Integral ◽

Interaction Potential ◽

Stationary Point ◽

Path Integral Monte Carlo ◽

Interaction Potentials ◽

Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

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