Nuclear quantum effects in water and its isotopologues

Thomsen, B. ; Shiga, Motoyuki

We report the latest reports from our theoretical investigation of nuclear quantum effects (NQEs) in water, including the effects found in sub- and supercritical water. Classical molecular dynamics (MD) does not take these effects into account, and we therefore employ path integral MD (PIMD) and ab initio force fields to create a highly accurate model of the equilibrium properties of water. One example of the NQEs would be the changes in structure observed when protium (H) is substituted for deuterium (D) or tritium (T).

Language	:	English
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Meeting title	:	2nd International Symposium "Hydrogenomics"
Held date	:	2022/05
Location (city)	:	online
Location (country)	:	Japan
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Registration No. : BB20220053
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