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Thermodynamic irreversibility can be imposed on empirical material behaviour by using an appropriate algorithm which takes the path-dependence of the degradation process into account. This new algorithm, Algorithmically Imposed Mechanics (AIM), for algorit ...
A comprehensive particle size distribution model has been developed for the simulation of gamma' precipitation in multicomponent Ni alloys. Nucleation, growth and coarsening of the precipitates are described by a particle size distribution. The growth rate ...
Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction of hypohalous acids with ammonia in water. Although relevant to both water disinfection chemistry and biochemistry, these molecules are difficult to ...
cgDNA is a package for the prediction of sequence-dependent configuration-space free energies for B-form DNA at the coarse-grain level of rigid bases. For a fragment of any given length and sequence, cgDNA calculates the configuration of the associated fre ...
Phase equilibria in the Au-Cu-Ge ternary system, including the solid state phase relations at 450 degrees C as well as four vertical sections, were studied by means of scanning electron microscopy (SEM), electron probe microanalysis (EPMA), X-ray diffracti ...
2-, 3- and 4-substituted fluorobenzenes and 5-substituted 1,3-difluorobenzenes were metalated with sec-butyllithium (LIS) and with lithium 2,2,6,6-tetramethylpiperidide (LiTMP) under irreversible conditions in order to determine the rates of reaction relat ...
This article is an adapted version of the introductory chapter of a book whose publication is imminent. It bears the title "Biothermodynamics - The role of thermodynamics in biochemical engineering." The aim of the paper is to give a very short overview of ...
The activation of highly catalytic gamma-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivi ...
Quantum chemical implicit solvent models are used widely to estimate aqueous redox potentials. We compared the accuracy of several popular implicit solvent models (SM8, SMD, C-PCM, IEF-PCM, and COSMO-RS) for the prediction of aqueous single electron oxidat ...
When adsorbing guest molecules, the porous metal-organic framework MIL-53(Cr) may vary its cell parameters drastically while retaining its crystallinity. A first approach to the thermodynamic analysis of this "framework breathing" consists of comparing the ...