Performance of molecular dynamics simulation for predicting of solvation free energy of neutral solutes in methanol
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Mohammad Emamian
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Hojatollah Moradi
Abstract
In this study, molecular dynamics simulation was applied for calculating solvation free energy of 16 solute molecules in methanol solvent. The thermodynamic integration method was used because it was possible to calculate the difference in free energy in any thermodynamic path. After comparing results for solvation free energy in different force fields, COMPASS force field was selected since it had the lowest error compared to experimental result. Group-based summation method was used to compute electrostatic and van der Waals forces at 298.15 K and 1 atm. The results of solvation free energy were obtained from molecular dynamics simulation and were compared to the results from Solvation Model Density (SMD) and Universal Continuum Solvation Model (denoted as SM8), which were obtained from other research works. Average square-root-error for molecular dynamics simulation, SMD and SM8 models were 0.096091, 0.595798, and 0.70649. Furthermore, the coefficient of determination (R2) for molecular dynamics simulation was 0.9618, which shows higher accuracy of MD simulation for calculating solvation free energy comparing to two other models.
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Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: None declared.
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Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
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© 2021 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Research Articles
- Three-phase modeling and optimization of benzene alkylation in commercial catalytic reactors
- Control of negative gain nonlinear processes using sliding mode controllers with modified Nelder-Mead tuning equations
- Novel control strategy for non-minimum-phase unstable second order systems: generalised predictor based approach
- Modelling adiabatic flame temperature for methane with an overview for advanced combustion process: flameless combustion
- Evaluation the effect of the ambient temperature on the liquid petroleum gas transportation pipeline
- Performance of molecular dynamics simulation for predicting of solvation free energy of neutral solutes in methanol
- Reviews
- Phase equilibria modeling of biorefinery-related systems: a systematic review
- On the drag force closures for multiphase flow modeling
Artikel in diesem Heft
- Frontmatter
- Research Articles
- Three-phase modeling and optimization of benzene alkylation in commercial catalytic reactors
- Control of negative gain nonlinear processes using sliding mode controllers with modified Nelder-Mead tuning equations
- Novel control strategy for non-minimum-phase unstable second order systems: generalised predictor based approach
- Modelling adiabatic flame temperature for methane with an overview for advanced combustion process: flameless combustion
- Evaluation the effect of the ambient temperature on the liquid petroleum gas transportation pipeline
- Performance of molecular dynamics simulation for predicting of solvation free energy of neutral solutes in methanol
- Reviews
- Phase equilibria modeling of biorefinery-related systems: a systematic review
- On the drag force closures for multiphase flow modeling
