Pressure effects in the properties of simple monohydric alcohols. Lessons from molecular dynamics simulations of united atom type UAM-EW model

M. Aguilar; L. Pusztai; O. Pizio

doi:10.5488/CMP.29.13502

Authors

M. Aguilar Instituto de de Química, Universidad Nacional Autónoma de México, Circuito Exterior, 04510, Cd. Mx., México https://orcid.org/0000-0003-3850-1188
L. Pusztai Wigner Research Centre for Physics, H-1121, Budapest, Konkoly Thege M. út. 29-33, Hungary; Faculty for Advanced Science and Technology, Kumamoto University, 2-39-1 Kurokami, Chuo-Ku, Kumammoto, 860-8555, Japan https://orcid.org/0000-0002-0560-9902
O. Pizio Instituto de de Química, Universidad Nacional Autónoma de México, Circuito Exterior, 04510, Cd. Mx., México https://orcid.org/0000-0001-8333-4652

DOI:

https://doi.org/10.5488/CMP.29.13502

Keywords:

molecular dynamics, methanol, ethanol, 1-propanol, pressure, density, dielectric constant

Abstract

We explore the pressure dependence of a set of properties of simple monohydric alcohols, namely of methanol, ethanol and 1-propanol, by using isobaric-isothermal molecular dynamics computer simulations. A recently proposed united atom, non-polarizable force field for each of alcohols [V. García-Melgarejo et al., J. Mol. Liq., 323, 114576 (2021)] is applied. Accuracy of the force field is evaluated by comparing the simulation results and available experimental data from the literature. Specifically, the density of alcohols upon increasing pressure, the isothermal compressibility, the static dielectric constant and self-diffusion coefficient are investigated starting from 1 bar up to 3 kbar. Evolution of the microscopic structure under pressure is discussed in terms of the pair distribution functions and some coordination numbers. Conclusions of the present modelling and necessary developments to consider in future work are commented on.

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