Theoretical Study of Alkylsulfonic Acids: Force-Field Development and Molecular Dynamics Simulations

Abstract

Potential model descriptions for alkylsulfonic acids, methanesulfonic, ethanesulfonic, and propanesulfonic acids, are developed based on CHARMM and OPLS parameters and protocols. Thermodynamic, structural, and transport properties of these alkylsulfonic acids, including density, heat of vaporization, radial and spatial distribution functions, hydrogen bond structure, shear viscosity, and translational diffusion coefficients, are examined via molecular dynamics simulations using these potential models. The results are compared with the predictions of ab initio molecular dynamics simulations as well as with available experimental information. A good overall agreement indicates that the force-field descriptions developed here provide a reliable framework to study liquid systems containing alkylsulfonic acids.

Screening of Biocompatible MOFs for the Clearance of Indoxyl Sulfate Using GCMC Simulations

“…Force Field Parameters. Except for the sulfate group using the OPLS force field, 36,37 the force field of other parts of indoxyl sulfate was defined by the TraPPE force field. 38 The force field parameters of MOF atoms were taken from the universal force field (UFF), 39 which has been widely applied for molecular simulations of MOF adsorption.…”

“…Except for the sulfate group using the OPLS force field, , the force field of other parts of indoxyl sulfate was defined by the TraPPE force field . The force field parameters of MOF atoms were taken from the universal force field (UFF), which has been widely applied for molecular simulations of MOF adsorption. − Indoxyl sulfate was modeled as rigid, considering the structural restriction of the indole group, including bond stretching, bond bending, and dihedral torsion.…”

Screening of Biocompatible MOFs for the Clearance of Indoxyl Sulfate Using GCMC Simulations

“…The force field of the water was taken from all atom TIP4p model 1,2 . The force field of other parts of indoxyl sulfate was defined by TraPPE force field 3 and OPLS force field 4,5 . Universal Force Field (UFF) 6 was used for MOFs atoms.…”