Evaporation of liquid droplets of nano- and micro-meter size as a function of molecular mass and intermolecular interactions: experiments and molecular dynamics simulations

On the basis of MD simulations and experiments we find the dependence of evaporation flux on molecular masses and interactions between molecules in the liquid phase for liquid droplets of sizes from tens of micrometers down to nanometers.

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

CrystEngComm ◽

10.1039/d0ce01613f ◽

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...

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Using Molecular Dynamics Simulations to Understand Electron Beam Interactions with Macromolecules in Liquid-phase Transmission Electron Microscopy

Microscopy and Microanalysis ◽

10.1017/s1431927621010084 ◽

2021 ◽

Vol 27 (S1) ◽

pp. 2892-2893

Author(s):

John Smith ◽

Chang Liu ◽

Qian Chen

Keyword(s):

Electron Microscopy ◽

Molecular Dynamics ◽

Transmission Electron Microscopy ◽

Electron Beam ◽

Liquid Phase ◽

Molecular Dynamics Simulations ◽

Transmission Electron ◽

Phase Transmission ◽

Dynamics Simulations

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

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02272c ◽

2016 ◽

Vol 18 (37) ◽

pp. 25806-25816 ◽

Cited By ~ 13

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.

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

Computing Letters ◽

10.1163/157404005776611321 ◽

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

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Understanding the Stabilization of Liquid-Phase-Exfoliated Graphene in Polar Solvents: Molecular Dynamics Simulations and Kinetic Theory of Colloid Aggregation

Journal of the American Chemical Society ◽

10.1021/ja1064284 ◽

2010 ◽

Vol 132 (41) ◽

pp. 14638-14648 ◽

Cited By ~ 207

Author(s):

Chih-Jen Shih ◽

Shangchao Lin ◽

Michael S. Strano ◽

Daniel Blankschtein

Keyword(s):

Molecular Dynamics ◽

Liquid Phase ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Polar Solvents ◽

Exfoliated Graphene ◽

Dynamics Simulations

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Investigation of intermolecular interactions and binding mechanism of PU139 and PU141 molecules with p300 HAT enzyme via molecular docking, molecular dynamics simulations and binding free energy analysis

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.2020164 ◽

2022 ◽

pp. 1-15

Author(s):

Jaganathan Ramakrishnan ◽

Sivanandam Magudeeswaran ◽

Suganya Suresh ◽

Kumaradhas Poomani

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Intermolecular Interactions ◽

Energy Analysis ◽

Binding Free Energy ◽

Binding Mechanism ◽

Dynamics Simulations ◽

Free Energy Analysis

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Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00435a ◽

2020 ◽

Vol 22 (12) ◽

pp. 6690-6697 ◽

Cited By ~ 3

Author(s):

Aman Jindal ◽

Sukumaran Vasudevan

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Liquid State ◽

Crystalline State ◽

Md Simulations ◽

Ab Initio Molecular Dynamics ◽

Linear Alcohols ◽

Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

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