scholarly journals Molecular dynamics simulations of the self-organization of side-chain decorated polyaromatic conjugation molecules: phase separated lamellar and columnar structures and dispersion behaviors in toluene solvent

RSC Advances ◽  
2018 ◽  
Vol 8 (20) ◽  
pp. 11134-11144 ◽  
Author(s):  
Lanyan He ◽  
Pingmei Wang ◽  
Lipeng He ◽  
Zhou Qu ◽  
Jianhui Luo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Md Simulations ◽  
The Self ◽  
Self Organization ◽  
Side Chain ◽  
Dynamics Simulations

The self-organization of five model side-chain decorated polyaromatic asphaltene molecules with or without toluene solvent was investigated by means of molecular dynamic (MD) simulations.

The Maximum of the Conductivity of an Ionic Melt from MD Simulations at Various Temperatures

1981 ◽  
Vol 36 (4) ◽  
pp. 378-380 ◽  
Author(s):  
Isao Okada ◽  
Ryuzo Takagi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molar Volume ◽  
Specific Conductivity ◽  
Md Simulations ◽  
The Self ◽  
Ionic Melt ◽  
Dynamics Simulations

Molecular dynamics simulations of molten TlCl are performed at 7 temperatures between 800 and 2600 K. The self-exchange velocity of neighbouring unlike ions divided by the molar volume, a quantity corresponding to the specific conductivity, is found to have a maximum as a function of temperature. The reason for the existence of the maximum is discussed

Molecular dynamics study of coagulation in silica-nanocolloid–water–NaCl systems based on the atomistic model

2014 ◽  
Vol 16 (43) ◽  
pp. 24000-24017 ◽  
Author(s):  
Junko Habasaki ◽  
Masamichi Ishikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
The Self ◽  
Self Organization ◽  
Atomistic Model ◽  
Dynamics Simulations

Structures obtained by coagulation of nanocolloidal silica in water with NaCl are examined by large scale atomistic molecular dynamics simulations for better understanding of the self-organization in aggregates and the gel.

Effect of Pressure on the Self-Exchange Velocities in MD Simulations of Molten LiCl and LiBr Reflecting the Anomaly in the Conductivities

1991 ◽  
Vol 46 (1-2) ◽  
pp. 148-154 ◽  
Author(s):  
Isao Okada ◽  
Akira Endoh ◽  
Shipra Baluja
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molar Volume ◽  
Electric Conductivity ◽  
Ion Pairs ◽  
Md Simulations ◽  
The Self ◽  
Effect Of Pressure ◽  
Dynamics Simulations ◽  
Low Pressures

AbstractIn molecular dynamics simulations of molten LiCl and LiBr at about 1000 K and various pressures the self-exchange velocity of unlike ion pairs divided by the molar volume increases with increasing pressure up to ca. 1000 MPa, reflecting the trend experimentally found for the electric conductivity up to 100 MPa. While the coordination of unlike ions is tetrahedral at low pressures, it is nearly octahedral at 2000 MPa.

Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations

CrystEngComm ◽  
2021 ◽  
Author(s):  
Andrey Sarikov ◽  
Anna Marzegalli ◽  
Luca Barbisan ◽  
Massimo Zimbone ◽  
Corrado Bongiorno ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Stacking Faults ◽  
Md Simulations ◽  
Stacking Fault ◽  
Dynamics Simulations

In this work, annihilation mechanism of stacking faults (SFs) in epitaxial 3C-SiC layers grown on Si(001) substrates is studied by molecular dynamics (MD) simulations. The evolution of SFs located in...

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety 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.

Structural stability of CmTin microclusters and nanoparticles: Molecular–dynamics simulations

2005 ◽  
Vol 1 (4) ◽  
pp. 204-209
Author(s):  
O.B. Malcıoğlu ◽  
Ş. Erkoç
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binary Systems ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Initial Geometry

The minimum energy structures of CmTin microclusters and nanoparticles have been investigated theoretically by performing molecular–dynamics (MD) simulations. Selected crystalline and completely random initial geometries are considered. The potential energy function (PEF) used in the calculations includes two– and three–body atomic interactions for C-Ti binary systems. Molecular–dynamics simulations have been performed at 1 K and 300 K. It has been found that initial geometry has a very strong influence on relaxed geometry

Sign in / Sign up

Export Citation Format

Share Document