NDLI: Model hysteresis dimer molecule I: Equilibrium properties

Content Provider	Springer Nature Link
Author	Jesudason, Christopher G.
Copyright Year	2006
Abstract	A Hamiltonian system describing hysteresis behavior in a dimeric chemical reaction is modeled in a MD simulation utilizing novel two-body potentials with switches that is particularly suitable for numerical thermodynamical investigations. It is surmized that such reaction mechanisms could exist in nature on the basis of recent experiments, which indicate that electromagnetic hysteresis behavior is exhibited at the molecular level, although experimental interpretations tend to construct models that avoid such mechanisms. Numerical results of various common equilibrium thermodynamical and kinetic properties are presented together with new algorithms that were implemented to compute these quantities, where no unusual thermodynamics was observed for the chemical reaction which might be interpreted as not being “time reversible invariant” and therefore susceptible to manifesting unusual thermodynamical phenomena, which might contradict any of the known laws of thermodynamics. A revision of the concept of “time reversibility” to accommodate the above results is suggested. The general design of the reaction mechanism also allows for the use of conventional potentials and by the utilization of switches, overcomes the bottleneck of computations which involves multi-body interactions.
Starting Page	859
Ending Page	891
Page Count	33
File Format	PDF
ISSN	02599791
Journal	Journal of Mathematical Chemistry
Volume Number	42
Issue Number	4
e-ISSN	15728897
Language	English
Publisher	Springer Netherlands
Publisher Date	2006-08-17
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	hysteresis chemical reaction model thermodynamics of reaction kinetic properties Math. Applications in Chemistry Theoretical and Computational Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

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