Modelling, simulation and design of chemical processes need accurate and reliable estimation of the properties of the mixtures present in the process. In these situations the property models are in a "service" role where they supply the needed properties only when requested. Due to the solution procedures employed in simulation and design, the property models are required to have well-behaved a...

Cytosine DNA methylation (CDM) is a stable epigenetic modification to the genome and a widespread regulatory process in living organisms that involves multicomponent molecular machines. Genome-wide cytosine methylation patterning participates in the epigenetic reprogramming of a cell, suggesting that the biological information contained within methylation positions may be amenable to decoding. ...

IUPAC defines Lewis acidity as the thermodynamic tendency for pair formation. This strength property was recently specified global (gLA), and is gauged example by fluoride ion affinity. Experimentally, usually evaluated effect on a bound molecule, such induced 31P NMR shift of triethylphosphine oxide in Gutmann–Beckett (GB) method. type scaling called effective (eLA). Unfortunately, gLA eLA oft...

The surface tension of oxygen and nitrogen was calculated using molecular dynamics simulation. Due to the inhomogeneity of the system, the long range correction approach of Janeček [1] was used. The results regarding the temperature dependence of the surface tension were compared to simulation data by Neyt et al. [2] and experimental data. Because of simpler statistical analogs of certain therm...

The static permittivity is a key property for describing solutions containing polar and hydrogen bonding compounds. However, the precise relationship between the molecular and dielectric properties is not well-established. Here we show that the relative permittivity at zero frequency (static permittivity) can be modeled simultaneously with thermodynamic properties. The static permittivity is ca...

We study the relative entropy density for generalized Gibbs measures. We first show its existence and obtain a familiar expression in terms of entropy and relative energy for a class of “almost Gibbsian measures” (almost sure continuity of conditional probabilities). For quasilocal measures, we obtain a full variational principle. For the joint measures of the random field Ising model, we show ...

Over the last few decades, researchers have developed a number of empirical and theoretical models for the correlation and prediction of the thermophysical properties of pure fluids and mixtures treated as pseudo-pure fluids. In this paper, a survey of all the state-of-the-art formulations of thermophysical properties is presented. The most-accurate thermodynamic properties are obtained from mu...