scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations

2019 ◽  
Vol 21 (18) ◽  
pp. 9212-9217 ◽  
Author(s):  
Vaishali Arunachalam ◽  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Dissociation Constants ◽  
Md Simulations ◽  
Glutathione Disulfide ◽  
Ph Titration ◽  
Titration Curves ◽  
Ab Initio Md

Dissociation constants calculated from ab initio MD simulations can aid the interpretation of the pH-titration curves of complex systems.

Interfacial fluorine migration-induced low leakage conduction in PVA based high-k composites with V2C MXene-SWCNT switchboard-like ceramic via ab initio MD simulations

2021 ◽  
Author(s):  
Qihuang Deng ◽  
Binghe Chen ◽  
Maolin Bo ◽  
Yefeng Feng ◽  
Yuehao Huang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
Hybrid Particles ◽  
Low Leakage ◽  
Migration Effect ◽  
High K ◽  
Ab Initio Md

Using V2C-CNT switchboard-like hybrid particles as filler for preparing promising composite dielectrics based on fluorine-migration effect.

How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations

2017 ◽  
Vol 19 (22) ◽  
pp. 14845-14853 ◽  
Author(s):  
Sandra Hoppe ◽  
Yong Li ◽  
Lyudmila V. Moskaleva ◽  
Stefan Müller
Keyword(s):  
Ab Initio ◽  
Cluster Expansion ◽  
Md Simulations ◽  
Gold Oxide ◽  
One Dimensional ◽  
Bimetallic Surfaces ◽  
Ab Initio Md

Gold surprises us again by the unusual stability of one-dimensional gold oxide structures supported on bimetallic surfaces of gold and silver.

The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations

2010 ◽  
Vol 500 (1) ◽  
pp. 37-44 ◽  
Author(s):  
Pietro Vidossich ◽  
Mercedes Alfonso-Prieto ◽  
Xavi Carpena ◽  
Ignacio Fita ◽  
Peter C. Loewen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Distal Side ◽  
Ab Initio Md

How Does an SN2 Reaction Take Place in Solution? Full Ab Initio MD Simulations for the Hydrolysis of the Methyl Diazonium Ion

2008 ◽  
Vol 130 (8) ◽  
pp. 2396-2397 ◽  
Author(s):  
Makoto Sato ◽  
Hiroshi Yamataka ◽  
Yuto Komeiji ◽  
Yuji Mochizuki ◽  
Takeshi Ishikawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
Sn2 Reaction ◽  
Ab Initio Md ◽  
Diazonium Ion ◽  
Hydrolysis Of

scholarly journals Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions

Entropy ◽  
2021 ◽  
Vol 24 (1) ◽  
pp. 71
Author(s):  
Shi Yu ◽  
Ruizhi Chu ◽  
Xiao Li ◽  
Guoguang Wu ◽  
Xianliang Meng
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Brown Coal ◽  
Water Adsorption ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Coal Oxidation ◽  
Simulation Results

In this manuscript, we use a combination of Car–Parrinello molecular dynamics (CPMD) and ReaxFF reactive molecular dynamics (ReaxFF-MD) simulations to study the brown coal–water interactions and coal oxidation. Our Car–Parrinello molecular dynamics simulation results reveal that hydrogen bonds dominate the water adsorption process, and oxygen-containing functional groups such as carboxyl play an important role in the interaction between brown coal and water. The discrepancy in hydrogen bonds formation between our simulation results by ab initio molecular dynamics (CPMD) and that by ReaxFF-MD indicates that the ReaxFF force field is not capable of accurately describing the diffusive behaviors of water on lignite at low temperatures. The oxidations of brown coal for both fuel rich and fuel lean conditions at various temperatures were investigated using ReaxFF-MD simulations through which the generation rates of major products were obtained. In addition, it was observed that the density decrease significantly enhances the generation of gaseous products due to the entropy gain by reducing system density. Although the ReaxFF-MD simulation of complete coal combustion process is limited to high temperatures, the combined CPMD and ReaxFF-MD simulations allow us to examine the correlation between water adsorption on brown coal and the initial stage of coal oxidation.

Sign in / Sign up

Export Citation Format

Share Document