Calculation of the second virial coefficient and molecular radius of polar and non-polar substances using a new potential function

Proposing Crystallographic Theory to Deparameterize Hydrate Phase Description: Physical Insights and Validation

“…The influence of two sets of state correlations reported by Tee et al 34 and Peyrovedin et al 31 is subsequently investigated on the phase equilibrium of pure methane hydrate in Figure 4b. Note that Sc [1] is not considered here due to its large % AARD-P and details of experimental data used are provided in the (5 12 ) and large (5 12 6 2 ) cavities for six different schemes (Sc [1] to Sc [6] ) using the correlations of Peyrovedin et al 31 (b) Effect of two sets of state correlations reported by Tee et al 34 and Peyrovedin et al 31 on the equilibrium pressure against temperature. (c) Variation in cagewise fractional occupancy with temperature (blue and yellow colors used for small and large cage occupancies, respectively).…”

“…The influence of two sets of state correlations reported by Tee et al and Peyrovedin et al is subsequently investigated on the phase equilibrium of pure methane hydrate in Figure b. Note that Sc [1] is not considered here due to its large % AARD-P and details of experimental data used are provided in the Supporting Information (Section S1, Table S1).…”

“…Note that Sc [1] is not considered here due to its large % AARD-P and details of experimental data used are provided in the Supporting Information (Section S1, Table S1). It is evident that the optimal schemes, which best represent the extent of interactions required to stabilize the hydrate lattice, are different between these correlations (i.e., Sc [5] for Tee et al and Sc [6] for Peyrovedin et al). Moreover, the lowest deviation obtained by our model with the correlations of Tee et al (% AARD-P = 6.17%) is larger than that of Peyrovedin et al (3.44%).…”

Polar Hard-Core Exponential-6 Intermolecular Potential Function for Determining the Thermodynamic Properties of Polar Gases

“…According to the proposed potential function for polar gases, eq should be solved numerically to determine the second virial coefficients of polar gases. Based on the previously published studies, ,, trapezoidal and composite Simpson’s rules were considered for solving eq . In this work, in order to select the most appropriate numerical method among these two, both were applied and the numerical integration of eq was performed by writing the required codes in MATLAB software.…”

“…The modified Kihara 16 model is a potential function that considers a hard core for molecules and can be used to determine the virial coefficients and other thermodynamic properties of gases. According to the reported results, the modified Kihara potential function has higher accuracies than the original Kihara model.…”