MSTor is a computer program for calculating gas-phase molecular partition functions and thermodynamic functions (standard state energy, enthalpy, entropy, free energy, and heat capacity at constant pressure) as functions of temperature by the multistructural approximation with torsional anharmonicity (MS-T). The MS-T approximation accounts for the coupling of torsions to one another and to over...

Binding between biomolecules is usually accompanied by the formation of direct interactions with displacement of water from the binding sites. In some cases, however, the interactions are mediated by ordered water molecules, whose effect on binding affinity and the other thermodynamic functions is unclear. In this work, we compute the contribution of one such water molecule, the strongly bound ...

We present extensive Monte Carlo simulations for the thermodynamic and structural properties of a planar bilayer of dipolar hard spheres for a wide range of densities, dipole moments, and layer separations. Expressions for the stress and pressure tensors of the bilayer system are derived. For all thermodynamic states considered, the interlayer energy is shown to be attractive and much smaller t...

We study the distribution of partition function zeroes for the XY –model in two dimensions. In particular we find the scaling behaviour of the end of the distribution of zeroes in the complex external magnetic field plane in the thermodynamic limit (the Yang–Lee edge) and the form for the density of these zeroes. Assuming that finite– size scaling holds, we show that there have to exist logarit...

We outline the basic phenomena characterizing the glass transition, highlighting the intimate association of thermodynamic changes and relaxation times, and the limits set by the Kauzmann entropy crises. The relation between the Kauzmann temperature and the glass transition temperature is examined in relation to the strong and fragile classification of liquids, and a consistency between the par...

Abstract Using thermodynamic perturbation theory, we derive a simple formalism for treating intrinsic anharmonic effects in solids. In this formalism, the central quantity is the intrinsic anharmonicity parameter a, which can be derived from vibrational spectroscopy or computer simulation. Advantages of our approach include (1) correct lowand high-temperature behaviour, (2) analyticity of all t...

The present work reports a study of the structural, elastic, dynamical and thermodynamic properties of rock salt (RS) LiCl within density functional theory. It is found that the lattice constant and elastic constants are in very good agreement with the other calculations or experimental values. The phonon dispersion curve along several high symmetry lines at the Brillouin zone (BZ) is determine...

The statistical bootstrap model is critically revised in order to include a medium-dependent resonance width in it. We show that a thermodynamic model with a vanishing width below the Hagedorn temperature TH and a Hagedorn spectrum-like width above TH may not only eliminate the divergence of the thermodynamic functions above TH , but also gives a satisfactory description the lattice quantum chr...

We review a coherent mesoscopic presentation of thermodynamics and fluctuations far from and near equilibrium, applicable to chemical reactions, energy transfer and transport processes, and electrochemical systems. Both uniform and spatially dependent systems are considered. The focus is on processes leading to and in non-equilibrium stationary states; on systems with multiple stationary states...