Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

2014 ◽  
Vol 5 (13) ◽  
pp. 2235-2240 ◽  
Author(s):  
Eva Pluhařová ◽  
Marcel D. Baer ◽  
Christopher J. Mundy ◽  
Burkhard Schmidt ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Free Energies ◽  
Spectral Signatures ◽  
Binding Free Energies

scholarly journals Ab initio molecular dynamics calculations of ion hydration free energies

2009 ◽  
Vol 130 (20) ◽  
pp. 204507 ◽  
Author(s):  
Kevin Leung ◽  
Susan B. Rempe ◽  
O. Anatole von Lilienfeld
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Free Energies ◽  
Ion Hydration ◽  
Molecular Dynamics Calculations

scholarly journals Interplay of physically different properties leading to challenges in separating lanthanide cations – an ab initio molecular dynamics and experimental study

2021 ◽  
Vol 23 (10) ◽  
pp. 5750-5759
Author(s):  
Kevin Leung ◽  
Anastasia G. Ilgen ◽  
Louise J. Criscenti
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Free Energies ◽  
Separation Technology ◽  
Silica Surfaces ◽  
Lanthanide Cations ◽  
Trivalent Cations

Lanthanide trivalent cations have similar adsorption free energies on silica surfaces, making it difficult to separate them. We elucidate the fundamental scientific reasons for this behavior. Our findings inform future separation technology.

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

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