Prediction of thermodynamic properties for fluid nitrogen with molecular dynamics simulations

Abstract

Molecular dynamics simulation results in the isochoric-isothermal ensemble are reported for a two-center Lennard-Jones model of fluid nitrogen characterized by the fixed molecular elongation L = 1/a = 0.3292. New values of e and cr were determined by fitting the vapor pressure and the saturated liquid density of the model to experimental data at 94.67 K. The required vapor-liquid equilibrium data of the model were taken from a study using the NpT + test particle method

Molecular Dynamics Simulation of Water/CO2-quartz Interfacial Properties: Application to Subsurface Gas Injection

“…Note that this H 2 S model was further validated by Lopez-Rendon et al [38], who further showed that their simulations matched experimental results of the solubility of H 2 S and CO 2 in water. N 2 was modelled as a rigid dumbbell with bond length of 3.292 and LJ parameters taken from Kriebel et al [39]. The model is in good agreement with experimental data at supercritical conditions but it is not as accurate in predicting the critical point (CP).…”

Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from molecular dynamics simulation

“…For many years, different potentials using different methods (such as ab initio calculations and scattering experiments) have been proposed for nitrogen [6][7][8][9][10][11][12][13][14][15][16], and several simulations using different potentials were performed [1,6,9,14,16] and some equations of state proposed [14,16,17]. In spite of these numerous studies on nitrogen, it is clear that no fully satisfactory potential has been proposed yet which is able to reproduce the different thermodynamic properties of nitrogen within the experimental errors.…”

“…A crucial point in computer modeling of real substances is the determination of intermolecular interactions [1].…”

Assessment of numerical optimization algorithms for the development of molecular models

“…LennardJones size and energy parameter, elongation and quadrupolar moment, which are all optimized simultaneously to experimental data. The 2CLJQ model for nitrogen has shown its appropriateness by different authors [58][59][60][61].…”