Structures and Acidity Constants of Silver–Sulfide Complexes in Hydrothermal Fluids: A First-Principles Molecular Dynamics Study

2016 ◽  
Vol 120 (42) ◽  
pp. 8435-8443 ◽  
Author(s):  
Mengjia He ◽  
Xiandong Liu ◽  
Xiancai Lu ◽  
Chi Zhang ◽  
Rucheng Wang
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Silver Sulfide ◽  
Hydrothermal Fluids ◽  
Acidity Constants ◽  
First Principles Molecular Dynamics

scholarly journals Acidity constants and redox potentials of uranyl ions in hydrothermal solutions

2016 ◽  
Vol 18 (37) ◽  
pp. 26040-26048 ◽  
Author(s):  
Xiandong Liu ◽  
Jun Cheng ◽  
Mengjia He ◽  
Xiancai Lu ◽  
Rucheng Wang
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Hydrothermal Solutions ◽  
Redox Potentials ◽  
Uranyl Ions ◽  
Ambient Conditions ◽  
Acidity Constants ◽  
First Principles Molecular Dynamics

We report a first principles molecular dynamics (FPMD) study of the structures, acidity constants (pKa) and redox potentials (E0) of uranyl (UO22+) from ambient conditions to 573 K.

scholarly journals Acidity constants of lumiflavin from first principles molecular dynamics simulations

2014 ◽  
Vol 16 (35) ◽  
pp. 18993-19000 ◽  
Author(s):  
Murat Kılıç ◽  
Bernd Ensing
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Acidity Constants ◽  
Redox States ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

DFT-based molecular dynamics simulations predict the acidity of lumiflavin in different redox states.

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