, C.
and Liu, Y.
(2015),
Molecular Dynamics of a Model Dimerizing Fluid, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=917563
(Accessed April 18, 2025)
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Molecular Dynamics of a Model Dimerizing Fluid
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Abstract
A model dimer forming fluid has been investigated by continuous molecular dynamics simulations. This study emphasizes the volume fraction and temperature dependence of the static and dynamic properties of the systems, including the structure factor, self and collective diffusion coefficients, and the forward and reverse rate constants. An "intermediate range order" peak in the static structure factor is found at low volume fractions. The self and collective diffusion coefficients are found to be well described by a monomer fraction controlled interpolation formula. The forward rate constant (dimer formation is found to be weakly temperature dependent and strongly volume fraction dependent. The opposite holds for the reverse rate constant. The dynamic origins of the monomer-dimer equilibrium and the absence of a novel dynamic structure of dimerization are discussed.Citation
Journal of Chemical Physics
Volume
142
Issue
4
Pub Type
Journals
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Keywords
Molecular Dynamics, Associating Liquids, Patchy Particles
Citation
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Created January 28, 2015, Updated February 19, 2017