The form of the rate constant for elementary reactions at equilibrium from MD: framework and proposals for thermokinetics

DOI10.1007/S10910-007-9320-0zbMath1152.92034arXivphysics/0608073OpenAlexW1990519171MaRDI QIDQ937645

Christopher Gunaseelan Jesudason

Publication date: 15 August 2008

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/physics/0608073

zbMATH Keywords

activity and reactivity coefficientselementary and ionic reactions without pre-equilibriumelementary reaction rate constant

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Chemical kinetics in thermodynamics and heat transfer (80A30)

Related Items (3)

Overview of some results in my thermodynamics, quantum mechanics, and molecular dynamics simulations research ⋮ I. Numerical nonlinear analysis: Differential methods and optimization applied to chemical reaction rate determination ⋮ Numerical reduced variable optimization methods via implicit functional dependence with applications

Cites Work

• Model hysteresis dimer molecule. I: Equilibrium properties
• The Clausius inequality: implications for non-equilibrium thermodynamic steady states with NEMD corroboration
• Enumeration and 3D representation of the stereo-isomers of alkane molecules
• An energy interconversion principle applied in reaction dynamics for the determination of equlibrium standard states
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