Monte Carlo molecular simulation method for efficient calculation of the interfacial tension of water/benzene liquid phase by improving Ewald sum
US11853663B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Oct 17, 2019 |
| Grant date | Dec 26, 2023 |
| Priority date | — |
| Expiry date | Feb 27, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG06F2113/08
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
The disclosure provides an efficient Monte Carlo molecular simulation method for calculating the liquid phase interfacial tension between benzene and water by improving Ewald sum, including the following steps: Step A: Initialize the simulation: two simulation boxes were prepared, both with the size (30×30×45 Å)-(35×35×55 Å), and 1200-2000 water molecules and 230-380 benzene molecules were respectively put on the grid point of the two boxes; Step B: Select the force field used for simulation; Step C: Perform Monte Carlo simulations on the two boxes separately under the canonical ensemble; Step D: Join the water box and the benzene box along the z direction to form a large box of (30×30×90 Å)-(35×35×110 Å), and run 50000-80000 Monte Carlo cycles to make the system reach equilibrium; Step E: After the system reaches equilibrium, the data was collected during the production period.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.