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Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials
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posted on 2019-09-03, 17:18 authored by Li Yang, Lei Sun, Wei-Qiao DengMorse function is
suggested to be more suitable for studying the
gas adsorption in porous frameworks than the Lennard-Jones and exponential-6
forms. However, there have not been some widely used Morse-based van
der Waals force fields (vdW FFs) because of complicated parameterization.
Combining rules is usually suggested to reduce the parameterization
by calculating the unlike-pair parameters from the information of
the like pair. A new set of combination rules (DRS) for Morse-based
FF has been proposed in our prior work and shown good performance
in the simulation of CH4 adsorption isotherms in covalent
organic frameworks. Inspired by our prior work, we developed an accurate
van der Waals FF using high-level ab initio calculations with the
DRS combination rules. The validation was conducted by comparing the
simulated gas uptakes with the experimental values for various known
porous materials. The agreement between simulations and experiments
is very good, showing the potential application of the FF and the
DRS combination rules.
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Combination RulesMorse-based FFgas uptakesDRS combination rulesparameterizationvan der Waals FFGas UptakesvdW FFsCH 4 adsorption isothermscombination rulesframeworkgas adsorptionAccurate van der Waals Force Field-6 formsab initio calculationsMorse-based van der Waals force fieldssimulationPorous Materials Morse functionunlike-pair parameters
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