A new rigid non-polarizable model for semi-heavy water: TIP4P/2005-SHW DOI
Tetsuyuki Takayama, Takuhiro Otosu, S. Yamaguchi

и другие.

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

Pre-resonance effects in deep UV Raman spectra of normal and deuterated water DOI Creative Commons
Barbara Rossi, Matteo Tommasini, P.M. Ossi

и другие.

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(33), С. 22023 - 22030

Опубликована: Янв. 1, 2024

We have investigated the shape of OH/OD stretching Raman band water as a function excitation wavelength in deep UV region (200-266 nm). By analyzing spectral profiles, we highlighted selective pre-resonance effects high wavenumber component band, associated to distorted H-bonded configurations. A van't Hoff treatment temperature-dependent spectra provides an estimate thermal energy change from ordered (ice-like) disordered configurations that agrees with values obtained by related methods based on two-state model water. These results open possibility exploiting observed deep-UV signal enhancement investigate H-bonding properties aqueous media.

Язык: Английский

Процитировано

3
A new rigid non-polarizable model for semi-heavy water: TIP4P/2005-SHW DOI
Tetsuyuki Takayama, Takuhiro Otosu, S. Yamaguchi

и другие.

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

Процитировано

0