Turbulence is a very nonequilibrium state of nature, which becomes stationary if energy is supplied permanently at large scales. To construct a theory of turbulence means to describe temporal and spatial distributions of velocity and variety of different thermodynamic characteristics of the fluid, i.e., density if turbulence is compressible, temperature if thermo-advection is applied, relative ...

Ionizing radiation alters DNA strands and mainly creates multiply damaged sites (MDS), e.g. two or more damaged sites within one or two turns of the DNA (10 to 20 base pairs). The thermodynamic behavior of DNA duplexes vary due to the altered stability induced by these lesions. In this work, we used the unrestrained molecular dynamics and thermodynamic integration free energy calculation method...

The analysis of various parameters of metal oxides and the search of criteria, which could be used during material selection for solid-state gas sensor pplications, were the main objectives of this review. For these purposes the correlation between electro-physical (band gap, electroconductivity, ype of conductivity, oxygen diffusion), thermodynamic, surface, electronic, structural properties, ...

This paper deals with the derivation of the Gibbs equation for a nonviscous gas in the presence of heat flux. The analysis aims to shed some light on the physical interpretation of thermodynamic potentials far from equilibrium. Two different definitions for the chemical potential and thermodynamic pressure far from equilibrium are introduced: nonequilibrium chemical potential and nonequilibrium...

solubility of hydrocarbons in water is important due to ecological concerns and new restrictions on the existence of organic pollutants in water streams. also, the creation of a thermodynamic model has required an advanced study of the phase equilibrium between water (as a basis for the widest spread muds and amines) and gas hydrocarbon phases in wide temperature and pressure ranges. therefore,...

Abstract. The main goal of this paper is to reach an explicit formulation and possible interpretation of thermodynamic length in a thermodynamic state space with two degrees of freedom. Using the energy and entropy metric in a general form, we get explicit results about thermodynamic length along isotherms, its relation with work and with speed of sound. We also look at the relation between the...

We developed a multistep thermodynamic perturbation method to compute the interfacial free energies by nonequilibrium work measurements with cleaving potential procedure. Using this method, we calculated the interfacial free energies of different crystal orientations for the Lennard-Jones system. Our results are in good agreement with the results by thermodynamic integration method. Compared wi...

the intermolecular forces between water molecules are of great importance in many areas of chemistry including solvation, solution chemistry, and biochemistry. as a result of this (h2o)n systems have received a great significant of attention, both experimental and theoretical. all calculation of this study are carried out by gaussian 98 soft ware. geometry optimization for each cluster were be ...

the aim of the present study was to prepare new cluster (b6c4si) as an antibiotic carrier. density functional theory (dft) method at the b3lyp level of theory in conjugate with the 6-311g** basis set was used to evaluate the interaction between b6c4si cluster and penicillin. binding parameters, homo, lumo and homo- lumo gap were calculated. results show the ‍ b6c4si homo–lumo gap value of 0.13...