Chemical thermodynamics ≈ Chemical thermodynamics
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Thermodynamics and control of biological free-energy transduction Open
Westerhoff H.V. and Van Dam K. (1987) Thermodynamics and control of biological free-energy transduction, Elsevier, Amsterdam ISBN: 0-444-80783-7 (U.S.) This monograph gives the basis of both non equilibrium thermodynamics and metabolic con…
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Nonequilibrium Thermodynamics of Chemical Reaction Networks: Wisdom from Stochastic Thermodynamics Open
We build a rigorous nonequilibrium thermodynamic description for open chemical reaction networks of elementary reactions. Their dynamics is described by deterministic rate equations with mass action kinetics. Our most general framework con…
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Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms Open
The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role i…
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Thermodynamics of Bioreactions Open
Thermodynamic principles have been applied to enzyme-catalyzed reactions since the beginning of the 1930s in an attempt to understand metabolic pathways. Currently, thermodynamics is also applied to the design and analysis of biotechnologi…
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Thermodynamics in Material Science Open
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Nonequilibrium thermodynamics of light-induced reactions Open
Current formulations of nonequilibrium thermodynamics of open chemical reaction networks only consider chemostats as free-energy sources sustaining nonequilibrium behaviors. Here, we extend the theory to include incoherent light as a sourc…
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Revisiting complexation thermodynamics of transplutonium elements up to einsteinium Open
In contrast with previous literature, this report notes einsteium's chemistry is a continuation of the earlier actinide series.
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Thermodynamics of concentration vs flux control in chemical reaction networks Open
We investigate the thermodynamic implications of two control mechanisms of open chemical reaction networks. The first controls the concentrations of the species that are exchanged with the surroundings, while the other controls the exchang…
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Stochastic thermodynamics and entropy production of chemical reaction systems Open
We investigate the nonequilibrium stationary states of systems consisting of chemical reactions among molecules of several chemical species. To this end, we introduce and develop a stochastic formulation of nonequilibrium thermodynamics of…
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Experimental Insight into the Thermodynamics of the Dissolution of Electrolytes in Room-Temperature Ionic Liquids: From the Mass Action Law to the Absolute Standard Chemical Potential of a Proton Open
Room-temperature ionic liquids (ILs) are a class of nonaqueous solvents that have expanded the realm of modern chemistry, drawing increasing interest over the last few decades, not only in terms of their own unique physical chemistry but a…
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Nonequilibrium Thermodynamics in Biochemical Systems and Its Application Open
Living systems are open systems, where the laws of nonequilibrium thermodynamics play the important role. Therefore, studying living systems from a nonequilibrium thermodynamic aspect is interesting and useful. In this review, we briefly i…
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Beyond equilibrium thermodynamics in the low temperature plasma processor Open
Low temperature plasmas are open driven thermodynamic systems capable of increasing the free energy of the mass that flows through them. An interesting thing about low temperature plasmas is that different species have different temperatur…
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Pyroelectrically-driven chemical reactions described by a novel thermodynamic cycle Open
The conversion of waste heat to hydrogen is made possible through pyroelectrocatalysis. The pyroelectrocatalytic threshold cycle (PTC) dictates the thermodynamic efficiency.
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Kinetic derivation of the Hessian geometric structure in chemical reaction networks Open
The theory of chemical kinetics forms the basis to describe the dynamics of chemical reaction networks. Owing to physical and thermodynamic constraints, the networks possess various structures, which can be utilized to characterize importa…
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Thermodynamic Driving Forces and Chemical Reaction Fluxes; Reflections on the Steady State Open
Molar balances of continuous and batch reacting systems with a simple reaction are analyzed from the point of view of finding relationships between the thermodynamic driving force and the chemical reaction rate. Special attention is focuse…
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Thermal dissociation in terms of the second law of chemical thermodynamics Open
Starting from the relationship between Gibbs free energy and equilibrium constant of a chemical reaction (ECCR) and taking into account its temperature dependence according to Kirchhoff, Eq. (12), we arrive at the three-parametric Eq. (26)…
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Topology<i>vs.</i>thermodynamics in chemical reactions: the instability of PH<sub>5</sub> Open
The topological approach, based on Bader theory, is compared to the common thermodynamical methodology to study chemical reactivity.
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Chemical thermodynamics for growing systems Open
We consider growing open chemical reaction systems (CRSs), in which autocatalytic chemical reactions are encapsulated in a finite volume and its size can change in conjunction with the reactions. The thermodynamics of growing CRSs is indis…
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A rational approach to basic equilibrium thermodynamics Open
The elegance and general applicability of classical thermodynamics made a great impression on Albert Einstein as quoted: A theory is the more impressive the greater the simplicity of its premises, the more different kinds of things it rela…
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Thermodynamic evolution theorem for chemical reactions Open
The production, exchange, and balance of entropy characterize the thermodynamics of open nonequilibrium systems, ranging from chemical reactions, cells, ecological systems, and Earth-like planets to stars. We generalize the Glansdorff-Prig…
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New Invariant Expressions in Chemical Kinetics Open
This paper presents a review of our original results obtained during the last decade. These results have been found theoretically for classical mass-action-law models of chemical kinetics and justified experimentally. In contrast with the …
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Teaching Nano-Thermodynamics: Gibbs Energy of Single-Component Nanoparticles Open
Much attention has been paid to thermodynamic modeling of nanosystems. A common approach consists in addition of a surface/interface term to the Gibbs energy of bulk materials and application of general conditions of equilibrium. Some disc…
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ThermoVR: A Virtual Laboratory to Enhance Learning in Undergraduate Thermodynamics Open
An interactive Virtual Reality (VR) based simulator is being used as part of a virtual laboratory activity with undergraduates in mechanical engineering to help them learn key thermodynamics principles. This virtual laboratory is designed …
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A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2 Open
Chemical formation of C 2 from an alkynyl iodonium salt precursor is calculated to be strongly endo-energetic, in contrast to the reported chemical synthesis and trapping which is facile at room temperatures. If C 2 is to be formed at such…
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Thermodynamics for reduced models of chemical reactions by PEA and QSSA Open
The partial equilibrium approximation (PEA) and the quasi-steady-state approximation (QSSA) are two classical methods for reducing complex macroscopic chemical reactions into simple computable ones. Previous studies have primarily focused …
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Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu–W system Open
The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu–W nano-multilayers c…
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How We Teach: Thermodynamics Open
While thermodynamics is a core engineering area common to many disciplines, chemical engineering thermodynamics tends to be distinct from other engineering disciplines’ implementations in its consideration of vapor-liquid and reaction equi…
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Identifying the ideal thermodynamics of non-stoichiometric oxygen-carrier materials for chemical looping water-gas shift Open
As temperature and heat content matching is important in heat exchange, chemical potential and capacity matching is key to chemical looping processes.
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From Steam Engines to Chemical Reactions: Gibbs’ Contribution to the Extension of the Second Law Open
The present work analyzes the foundations of Gibbs’ thermodynamic equilibrium theory, with the general aim of understanding how the Second Law—as formulated by Clausius in 1865—has been embodied into Gibbs’ formal system and extended to pr…
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Thermodynamics of Intrinsic Reaction Coordinate (IRC) Chemical Reaction Pathways Open
We address the scientific “time” concept in the context of more general relaxation processes toward the Wärmetod of thermodynamic equilibrium. More specifically, we sketch a construction of a conceptual ladder of chemical reaction steps th…