Nonequilibrium thermodynamics of non-ideal chemical reaction networks [PDF]
, 2021 All current formulations of nonequilibrium thermodynamics of open chemical reaction networks rely on the assumption of non-interacting species. We develop a general theory that accounts for interactions between chemical species within a mean-field ...
Avanzini F. +3 more
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Dynamics and thermodynamics of protein-ligand interactions [PDF]
, 2012 Complex networks of protein-ligand interactions underpin cellular function and communication. Disease can arise from disruption of these networks through the alteration of protein-ligand interaction affinities, for example by protein mutation or ligand ...
Malham, Richard William
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Computing the aqueous solubility of organic drug-like molecules and understanding hydrophobicity [PDF]
, 2015 This thesis covers a range of methodologies to provide an account of the current (2010-2014) state of the art and to develop new methods for solubility prediction.
Mcdonagh, James, McDonagh, James L.
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Diffusion approximations to the chemical master equation only have a consistent stochastic thermodynamics at chemical equilibrium [PDF]
The Journal of Chemical Physics, 2015 The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the ...
openaire +3 more sources
Nonideal Solute Chemical Potential Equation and the Validity of the Grouped Solute Approach for Intracellular Solution Thermodynamics [PDF]
The Journal of Physical Chemistry B, 2017 The prediction of nonideal chemical potentials in aqueous solutions is important in fields such as cryobiology, where models of water and solute transport-that is, osmotic transport-are used to help develop cryopreservation protocols and where solutions contain many varied solutes and are generally highly concentrated and thus thermodynamically ...
Michal W. Zielinski +3 more
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Some Applications of Thermodynamic Equations on the Pressure Effect of the Chemical Reactions [PDF]
Bulletin of the Chemical Society of Japan, 1987 Abstract This paper is concerned with the theoretical derivation of the linear relationship between enthalpy and entropy for pressure change in chemical equilibria, and its application to the dissociation equilibria of some 4-substituted 1-methylpyridinium iodides in water–ethanol mixture.
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Element Vaporization of Ti-6Al-4V Alloy during Selective Laser Melting
Metals, 2020 The present study aims to reveal the mechanism of element vaporization of Ti-6Al-4V alloy during selective laser melting (SLM). The equations of Redlich–Kister and the thermodynamics principles were employed to calculate the vaporization thermodynamics ...
Guohao Zhang +6 more
doaj +1 more source
Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO2 Reduction
ChemEngineering, 2020 The realistic numerical simulation of chemical processes, such as those occurring in catalytic reactors, is a complex undertaking, requiring knowledge of chemical thermodynamics, multi-component activated rate equations, coupled flows of material and ...
Jasmin Terreni +3 more
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An improved thermodynamic model based on Pitzer’s equations to describe the chemical behaviour of complex chloride-type brines up to salt solubility and elevated temperatures, for geothermal and economic geology applications [PDF]
Goldschmidt2021 abstracts, 2021 The context of global warming has changed our perception of the Earth’s subsurface, which is now seen as a source of renewable energy and of valuable elements contained in geothermal waters, as well as a vast geological reservoir for storing energy vectors or gases.
Lassin, Arnault +3 more
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Numerical Modeling Chemical Vapor Infiltration of SiC Composites
Journal of Chemistry, 2013 The multiphase field model for chemical vapor infiltration (CVI) of SiC/SiC composites is developed in this study, thereby to reproduce the microstructure evolution during CVI process and to achieve better understanding of the effect of process ...
Yaochan Zhu, Eckart Schnack
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