Model hysteresis dimer molecule. I: Equilibrium properties

DOI10.1007/S10910-006-9146-1MaRDI QIDQ551854zbMATH OpenOpenAlexFDO

Authors Christopher Gunaseelan Jesudason

Publication date 21 July 2011

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

Full work available at URL https://doi.org/10.1007/s10910-006-9146-1

zbMATH Keywords

hysteresis chemical reaction modelkinetic propertiesthermodynamics of reaction

Mathematics Subject Classification ID

Molecular physics (81V55)

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Cites work

• An energy interconversion principle applied in reaction dynamics for the determination of equlibrium standard states
• The Clausius inequality: implications for non-equilibrium thermodynamic steady states with NEMD corroboration

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(9)

• Simulation algorithm that conserves energy and momentum for molecular dynamics of systems driven by switching potentials
• A multiscale molecular switch model
• Focus on the Clausius inequalities as a consequence of modeling thermodynamic systems as a series of open Carnot cycles
• Equilibrium properties of a hysteresis dimer molecule from MD simulations using two-body potentials
• Model hysteresis dimer molecule. I: Equilibrium properties
• Model hysteresis dimer molecule. II: Deductions from probability profiles
• Overview of some results in my thermodynamics, quantum mechanics, and molecular dynamics simulations research
• Model hysteresis dimer molecule. II: Deductions from probability profile due to system coordinates
• The form of the rate constant for elementary reactions at equilibrium from MD: framework and proposals for thermokinetics

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