Theory of Molecular Fluids

A physically consistent particle method for high-viscous free-surface flow calculation

“…The gradient model in Eq. (4) will be consistent to the pressure evaluation based on the virial theorem [51] when S w ′ is given by using a well-arranged uniform particle distribution, where d is the special dimension. To avoid arbitrariness of particle arrangement in calculating S w ′ , analytical integration was used instead in this study.…”

“…Since the system in the MPH method [38][39][40] is physically consistent, the pressure in the system can be evaluated via the virial theorem [51]. Specifically, the virial pressure P Φ in the test region Φ is evaluated using the interaction force F ij and the relative position r ij as ( 11)…”

Fullerene-Intercalated Graphene Nano-Containers — Mechanism of Argon Adsorption and High-Pressure CH4 and CO2 Storage Capacities

“…We use the cut-offs for electrostatic interactions but for all molecules (Ungerer et al 2005) and, especially if the centres of the mass of two molecules are located at a distance smaller than the cut-off for electrostatic interactions (r cut,C assumed as equal to 1.5 nm), the sum of the energy of interactions between all pairs of charges occurring in the molecules is calculated, otherwise the electrostatic interactions are neglected. At the cut-off distance, the energy of interaction of a pair of molecules is negligibly small -the energy of electrostatic interaction for molecules (having quadrupole or larger moments) decreases in proportion to the fifth (or larger) power of the distance (Gray and Gubbins 1984).…”

Keith E. Gubbins: A retrospective

“…II. Applications (Oxford University Press, 2011), 11 which was published three decades later, focuses on significant theoretical developments in the interim years for treating associating liquids (e.g., those with hydrogen-bonding networks) and inhomogeneous systems such as fluid-fluid and fluid-solid interfaces, and the assessment of the adequacy of these theories with molecular simulation. 32 These studies represented state-of-the-art applications of advanced simulation methods at the time, paving the way for their more widespread adoption today.…”