scholarly journals Interconversion of hydrated protons at the interface between liquid water and platinum

2019 ◽  
Vol 21 (11) ◽  
pp. 5932-5940 ◽  
Author(s):  
Peter S. Rice ◽  
Yu Mao ◽  
Chenxi Guo ◽  
P. Hu
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio ◽  
Liquid Water ◽  
Hydrogen Transfer ◽  
Umbrella Sampling ◽  
Energy Barriers ◽  
Hydrated Protons

The free energy barriers for hydrogen transfer at the H2O/Pt(111) interface calculated usingab initiomolecular dynamics and umbrella sampling.

Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling

2014 ◽  
Vol 16 (45) ◽  
pp. 24913-24919 ◽  
Author(s):  
M. A. Gonzalez ◽  
E. Sanz ◽  
C. McBride ◽  
J. L. F. Abascal ◽  
C. Vega ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Umbrella Sampling ◽  
Energy Barriers ◽  
Hybrid Monte Carlo

Ab initio mechanism revealing for tricalcium silicate dissolution

2021 ◽  
Author(s):  
Yunjian Li ◽  
Hui Pan ◽  
Xing Ming ◽  
Zongjin Li
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Calcium Ions ◽  
Tricalcium Silicate ◽  
Proton Exchange ◽  
Reaction Pathways ◽  
Ab Initio Molecular Dynamics ◽  
Energy Barriers ◽  
Silicate Dissolution ◽  
Quantitative Analyses

Abstract Dissolution of mineral in water is ubiquitous in nature and industry, especially for the calcium silicate species. However, the behavior of such a complex chemical reaction is still unclear at atomic level. Here, we show that the ab initio molecular dynamics and metadynamics simulations enable quantitative analyses of reaction pathways, and the thermodynamics and kinetics of calcium ion dissolution from the tricalcium silicate (Ca3SiO5) surface. The calcium sites with different coordination environment leads to different reaction pathways and free energy barriers. The low free energy barriers lead to that the detachment of calcium ions is a ligand exchange and auto-catalytic process. Moreover, the water adsorption, proton exchange and diffusion of water into the surface layer accelerate the leaching of calcium ions from the surface step by step. The discovery in this work thus would be a landmark for revealing the mechanism of cement hydration.

Entropy of Liquid Water from Ab Initio Molecular Dynamics

2011 ◽  
Vol 115 (48) ◽  
pp. 14190-14195 ◽  
Author(s):  
Cui Zhang ◽  
Leonardo Spanu ◽  
Giulia Galli
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics

scholarly journals OH formation and H2 adsorption at the liquid water–Pt(111) interface

2018 ◽  
Vol 9 (34) ◽  
pp. 6912-6921 ◽  
Author(s):  
Henrik H. Kristoffersen ◽  
Tejs Vegge ◽  
Heine Anton Hansen
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Reduction Reaction ◽  
Ab Initio ◽  
Oxygen Reduction ◽  
Liquid Water ◽  
Pem Fuel Cells ◽  
Reduction Reaction ◽  
Catalytic Reactions ◽  
Water Dynamics ◽  
H2 Adsorption

The liquid water–Pt(111) interface is studied with constant temperature ab initio molecular dynamics to explore the importance of liquid water dynamics on catalytic reactions such as the oxygen reduction reaction in PEM fuel cells.

Displacement of carbonates in Ca2UO2(CO3)3 by amidoxime-based ligands from free-energy simulations

2018 ◽  
Vol 47 (5) ◽  
pp. 1604-1613 ◽  
Author(s):  
Bo Li ◽  
Chad Priest ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Umbrella Sampling ◽  
Nacl Solution ◽  
Classical Molecular Dynamics ◽  
Energy Profiles ◽  
Energy Simulations ◽  
Dynamics Simulations ◽  
Free Energy Profiles

Classical molecular dynamics simulations coupled with umbrella sampling reveal the atomistic processes and free-energy profiles of the displacement of carbonate groups in the Ca2UO2(CO3)3 complex by amidoxime-based ligands in a 0.5 M NaCl solution.

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