Free-energy differences of OPC-water and SPC/HW-heavy-water models using the Bennett acceptance ratio
Surface tension, vapor density of OPC-water and SPC/HW-heavy-water models have been estimated at low temperatures using the scaled model. The free-energy difference, -ΔF, of n-molecules and (n-1)-molecules plus a free probe has been calculated using the Bennett acceptance ratio with the aid of Monte...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-08-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844022012889 |