Applications of Molecular Dynamics Simulations to Sol-Gel Processing

1986 ◽  
Vol 73 ◽  
Author(s):  
S. H. Carofalini ◽  
H. Melman
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Sol Gel ◽  
Molecular Orbital Calculations ◽  
Computer Simulation Technique ◽  
Dynamics Simulations ◽  
Gel Processing

ABSTRACTThe molecular dynamics computer simulation technique has been used to study silicic acid and pyrosilicic acid molecules (H4 SiO4 and H6 Si 2 O7, respectively). The structure of the simulated molecules are compared to those found by molecular orbital calculations as well as structures inferred from silicate hydrates. The potentials used to simulate the molecules were also used in simulations of bulk silicates and compared with experimental data. Results indicate good correlation.

scholarly journals Molecular Dynamics Simulations of Liquids

1985 ◽  
Vol 38 (2) ◽  
pp. 209 ◽  
Author(s):  
Jeffery L Tallon ◽  
Rodney MJ Cotterill
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Atomic Level ◽  
Simulation Technique ◽  
Three Dimensions ◽  
Computer Simulation Technique ◽  
Dynamics Simulations

The atomic-level computer simulation technique of molecular dynamics is reviewed and its application is illustrated by the insights obtained in some current problems in the physics of liquids. These include melting in two and three dimensions.

Lanthanide-induced conformational change of methanol dehydrogenase involving coordination change of cofactor pyrroloquinoline quinone

2019 ◽  
Vol 21 (39) ◽  
pp. 21979-21983 ◽  
Author(s):  
Satoru Tsushima
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Change ◽  
Molecular Orbital ◽  
Pyrroloquinoline Quinone ◽  
Enzymatic Activities ◽  
Methanol Dehydrogenase ◽  
Molecular Orbital Calculations ◽  
Dynamics Simulations ◽  
Coordination Change

Classical molecular dynamics simulations combined with fragment molecular orbital calculations were employed to rationalize the enzymatic activities of MDH carrying different lanthanides.

scholarly journals Local Structuring of Diketopyrrolopyrrole (DPP)-based Oligomers from Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Maryam Reisjalali ◽  
J. Javier Burgos-Marmol ◽  
Rex Manurung ◽  
Alessandro Troisi
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Mobility ◽  
Semiconducting Polymers ◽  
Microscopic Structure ◽  
Dynamics Simulations

The microscopic structure of high mobility semiconducting polymers is known to be essential for their performance but it cannot be easily deduced from the available experimental data. A series of...

scholarly journals Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana

2016 ◽  
Vol 18 (37) ◽  
pp. 25806-25816 ◽  
Author(s):  
Carlos Navarro-Retamal ◽  
Anne Bremer ◽  
Jans Alzate-Morales ◽  
Julio Caballero ◽  
Dirk K. Hincha ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Arabidopsis Thaliana ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Cd Spectroscopy ◽  
Lea Proteins ◽  
Intrinsically Disordered ◽  
Dynamics Simulations ◽  
Crowded Environment

Unfolding of intrinsically unstructured full-length LEA proteins in a differentially crowded environment can be modeled by 30 ns MD simulations in accordance with experimental data.

Tight-Binding Molecular Dynamics Study of Liquid and Amorphous Carbon

1992 ◽  
Vol 291 ◽  
Author(s):  
C. Z. Wang ◽  
K. M. Ho ◽  
C. T. Chan
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Amorphous Carbon ◽  
Simulation Study ◽  
Tight Binding ◽  
Sufficient Accuracy ◽  
Complex Carbon ◽  
Dynamics Simulations

ABSTRACTTight-binding molecular-dynamics simulations are performed to study the structure of liquid and amorphous carbon. Comparisons of our results with ab initiomolecular dynamics (Car-Parrinello) results and experimental data show that the scheme has sufficient accuracy and efficiency for realistic simulation study of the structural properties of complex carbon systems.

Crystallization in Nano-Confinement Seeded by a Nanocrystal: A Molecular Dynamics Study

2014 ◽  
Author(s):  
Heng Pan ◽  
Costas Grigoropoulos
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Crystallization Temperature ◽  
Crystal Orientation ◽  
Thomson Effect ◽  
Sphere Model ◽  
Dynamics Simulations ◽  
Gold Nanocrystal ◽  
Seeded Crystallization

Seeded crystallization and solidification in nanoscale confinement volumes has become an important and complex topic in nanomanufacturing. Due to the complexity and limitations in observing nanoscale crystallization, computer simulation can provide valuable details for supporting and interpreting experimental observations. In this article, seeded crystallization from nano-confined liquid, as represented by the crystallization of a suspended gold nano-droplet seeded by a pre-existing gold nanocrystal seed, was investigated using molecular dynamics simulations in canonical (NVT) ensemble. We found that the crystallization temperature depends on nano-confinement volume, crystal orientation and seed size as explained by classical two-sphere model and Gibbs-Thomson effect.

scholarly journals Impact of deep eutectic solvents (DESs) and individual DES components on alcohol dehydrogenase catalysis: Connecting experimental data and molecular dynamics simulations

2021 ◽  
Author(s):  
Jan Philipp Bittner ◽  
Ningning Zhang ◽  
Lei Huang ◽  
Pablo Dominguez de Maria ◽  
Sven Jakobtorweihen ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Alcohol Dehydrogenase ◽  
Molecular Dynamics Simulations ◽  
Enzyme Catalysis ◽  
Deep Eutectic Solvents ◽  
Knowledge Based ◽  
Dynamics Simulations ◽  
The Impact ◽  
Knowledge Based Design

For a knowledge-based design of enzyme catalysis in deep eutectic solvents (DESs), the influence of the DESs properties (e.g., water activity, viscosity), and the impact of DESs and their individual...

Sign in / Sign up

Export Citation Format

Share Document