Constant thermodynamic tension Monte Carlo studies of elastic properties of a two-dimensional system of hard cyclic hexamers

A constant thermodynamic tension Monte Carlo method is introduced and applied studies of the elastic properties of a two-dimensional system of hard cyclic hexamers. Elastic compliances and elastic constants are determined at a number of different values of the pressure. The existence of the phase transition between a tilted and a straight phase is confirmed. The results obtained strongly suggest that the Poisson modulus can be negative in the tilted phase.

[1]  P. Pierański,et al.  An instability in a hard-disc system in a narrow box (Helmholtz free energy) , 1983 .

[2]  John R. Ray,et al.  Statistical ensembles and molecular dynamics studies of anisotropic solids , 1984 .

[3]  H. C. Andersen.  Molecular dynamics simulations at constant pressure and/or temperature , 1980 .

[4]  M. Parrinello,et al.  Monte Carlo study of the phase diagram of a two dimensional system of hard cyclic hexamers , 1984 .

[5]  T. Barron,et al.  Thermodynamics of internal strain in perfect crystals , 1971 .

[6]  G. Chester,et al.  Long-range orientational order in two-dimensional liquid crystals , 1983 .

[7]  C. Rao,et al.  A Monte Carlo study of crystal structure transformations , 1985 .

[8]  Frenkel,et al.  Evidence for algebraic orientational order in a two-dimensional hard-core nematic. , 1985, Physical review. A, General physics.

[9]  I. R. Mcdonald,et al.  Theory of simple liquids , 1998 .

[10]  S. Nosé,et al.  Constant pressure molecular dynamics for molecular systems , 1983 .

[11]  K. Wojciechowski,et al.  Orientational phase transition in a two-dimensional system of hard cyclic hexamers; Free volume approximation☆ , 1984 .

[12]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[13]  M. Parrinello,et al.  Strain fluctuations and elastic constants , 1982 .

[14]  S. Timoshenko,et al.  Theory of elasticity , 1975 .

[15]  P. Pierański,et al.  Rotatory phase in a system of hard cyclic hexamers; an experimental modelling study† , 1982 .

[16]  P. Gennes,et al.  The physics of liquid crystals , 1974 .

[17]  M. Parrinello,et al.  Crystal structure and pair potentials: A molecular-dynamics study , 1980 .

[18]  S. Yip,et al.  Observation of finite-temperature bain transformation (f.c.c. →r b.c.c.) in Monte Carlo simulation of iron , 1983 .

[19]  M. Parrinello,et al.  Polymorphic transitions in single crystals: A new molecular dynamics method , 1981 .

[20]  Keith E. Gubbins,et al.  Theory of molecular fluids , 1984 .

[21]  S. Nosé.  A molecular dynamics method for simulations in the canonical ensemble , 1984 .

[22]  S. Nosé,et al.  Structural Transformations in Solid Nitrogen at High Pressure , 1983 .

[23]  D. Wallace,et al.  Thermodynamics of Crystals , 1972 .

[24]  S. Nosé,et al.  An extension of the canonical ensemble molecular dynamics method , 1986 .