The Journal of Chemical Physics, Год журнала: 2024, Номер 161(23)
Опубликована: Дек. 16, 2024
In molecular dynamics (MD) simulations of water, rigid non-polarizable models are still valuable and widely used because their low computational cost excellent performance. Most such have been for light water (H2O) a long time, few recently reported heavy (D2O). The specific D2O needed its notably slower stronger hydrogen bond than H2O. To our knowledge, no semi-heavy (HOD) were made, although HOD is the most abundant and, therefore, important chemical species in isotopically diluted (IDW) prepared by mixing equal amounts H2O D2O. For precise MD IDW, model definitely needed. Here, we report development new HOD, TIP4P/2005-SHW, on basis popular model, TIP4P/2005, counterpart, TIP4P/2005-HW. We show details demonstrate high reproducibility TIP4P/2005-SHW terms density, temperature maximum viscosity, diffusion coefficient.
Язык: Английский