Given the three-dimensional structure of a protein, its thermodynamic properties are calculated using a recently introduced distance constraint model (DCM) within a mean-field treatment. The DCM is constructed from a free energy decomposition that partitions microscopic interactions into a variety of constraint types, i.e., covalent bonds, salt-bridges, hydrogen-bonds, and torsional-forces, eac...

A methodology for computer aided design and analysis of separation processes involving electrolyte systems is presented. The methodology consists of three main parts. The thermodynamic part “creates” the problem specific property model package, which is a collection of pure component and mixture property models. The design and analysis part generates process (flowsheet) alternatives, evaluates/...

In high-pressure dynamic thermodynamic processes, the pressure is much higher than the air critical pressure, and the temperature can deviate significantly from the Boyle temperature. In such situations, the thermo-physical properties and pneumatic performance can’t be described accurately by the ideal gas law. This paper proposes an approach to evaluate the pneumatic performance of a high-pres...

Entropy is a thermodynamic property toward equilibrium based on the dissipation of energy. Cells constitute such a thermodynamic system, in which entropy production is both inevitable and highly significant. Although the experimental measurement of entropy production in a cell is very difficult, a new method to accomplish this in living cells is reported herein. Through heating the sample by al...

Unprecedented growth in the number of custom-designed software tools for engineering applications has created an interoperability problem between the formats and structures of thermodynamic data files and required input/output structures designed for application software products. Various approaches for standardization of thermophysical and thermochemical property data storage and exchange are ...

We use computer simulations to study the thermodynamic properties of a glass-former in which a fraction c of the particles has been permanently frozen. By thermodynamic integration, we determine the Kauzmann, or ideal glass transition, temperature [Formula: see text] at which the configurational entropy vanishes. This is done without resorting to any kind of extrapolation, i.e., [Formula: see t...

This paper analyzes stochastic networks consisting of a set of finite capacity sites where different classes of individuals move according to some routing policy. The associated Markov jump processes are analyzed under a thermodynamic limit regime, that is, when the networks have some symmetry properties and when the number of nodes goes to infinity. An intriguing stability property is proved: ...

A thermodynamic model of cavity nucleation and growth in ion-implanted single-crystal BaTiO3 layer is proposed, and cavity formation is related to the measured mechanical properties to better understand hydrogen implantation-induced layer transfer processes for ferroelectric thin films. The critical radius for cavity nucleation was determined experimentally from blistering experiments performed...

Monte Carlo simulation and theory are used to calculate excess thermodynamic properties of binary mixtures of Lennard-Jones chains. Chainlike molecules are formed by Lennard-Jones spherical sites that are tangentially bonded. This molecular model accounts explictly for the most important microscopic features of real chainlike molecules, such as n-alkanes: repulsive and attractive forces between...

Here, we present a simple method for optimizing the fitting of molecular parameters involving vapor−liquid equilibria (VLE) and selected secondorder thermodynamic properties and experimental data. The procedure is applied, as an example to the soft Statistical Associating Fluid Theory (soft-SAFT) equation of state. The method involves the introduction and testing of coupling factors ranging fro...