The equation of state of n-pentane in the atomistic model TraPPE-EH

BU Valeev and VV Pisarev, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012099 (2018).

DOI: 10.1088/1742-6596/946/1/012099

In this work, we study the vapor-liquid equilibrium in n-pentane. We use the TraPPE-EH (transferable potentials for phase equilibria-explicit hydrogen) force field, where each hydrogen and carbon atom is considered as independent center of force. The fluid behavior was investigated with different values of density and temperature by molecular dynamics method. The n-pentane evaporation curve was calculated in the temperature range of 290 to 390 K. The densities of the coexisting phases are also calculated. The compression curve at 370 K was calculated and isothermal bulk modulus was found. The simulated properties of n-pentane are in good agreement with data from a database of the National Institute of Standards and Technology, so the TraPPE-EH model can be recommended for simulations of hydrocarbons.

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