Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

2015 ◽  
Vol 11 (3) ◽  
pp. 1145-1154 ◽  
Author(s):  
Gregory R. Medders ◽  
Francesco Paesani
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Liquid Water ◽  
First Principles ◽  
Many Body ◽  
Infrared And Raman Spectroscopy

scholarly journals Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study

ACS Omega ◽  
2018 ◽  
Vol 3 (2) ◽  
pp. 2010-2017 ◽  
Author(s):  
Sohag Biswas ◽  
Debashree Chakraborty ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
First Principles ◽  
First Principles Molecular Dynamics

Temperature dependence of the ultrafast vibrational echo spectroscopy of OD modes in liquid water from first principles simulations

2019 ◽  
Vol 21 (12) ◽  
pp. 6485-6498 ◽  
Author(s):  
Deepak Ojha ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Liquid Water ◽  
First Principles ◽  
Spectral Diffusion ◽  
Vibrational Echo ◽  
First Principles Molecular Dynamics

The temperature dependence of the vibrational spectral diffusion of OD modes in liquid water is investigated through calculations of vibrational echo spectral observables from first principles molecular dynamics.

scholarly journals The Anomalies and Local Structure of Liquid Water from Many-Body Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Thomas E. Gartner III ◽  
Kelly M. Hunter ◽  
Eleftherios Lambros ◽  
Alessandro Caruso ◽  
Marc Riera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Local Structure ◽  
Ambient Pressure ◽  
Liquid Density ◽  
Many Body ◽  
The Many ◽  
Dynamics Simulations ◽  
Structure Of Liquid

For the last 50 years, researchers have sought molecular models that can accurately reproduce water’s microscopic structure and thermophysical properties across broad ranges of its complex phase diagram. Herein, molecular dynamics simulations with the many-body MB-pol model are performed to monitor the thermodynamic response functions and local structure of liquid water from the boiling point down to deeply supercooled temperatures at ambient pressure. The isothermal compressibility and isobaric heat capacity show maxima at ~223 K, in excellent agreement with recent experiments, and the liquid density exhibits a minimum at ~208 K. Furthermore, a local tetrahedral arrangement, where each water molecule accepts and donates two hydrogen bonds, is the most probable hydrogen-bonding topology at all temperatures. This work suggests that MB-pol may provide predictive capability for studies of liquid water’s physical properties across broad ranges of thermodynamic states.

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