Selective gas diffusion in two-dimensional MXene lamellar membranes: insights from molecular dynamics simulations

2018 ◽  
Vol 6 (25) ◽  
pp. 11734-11742 ◽  
Author(s):  
Libo Li ◽  
Tao Zhang ◽  
Yifan Duan ◽  
Yanying Wei ◽  
Chaojie Dong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Separation ◽  
Molecular Simulations ◽  
Gas Diffusion ◽  
Two Dimensional ◽  
Highly Efficient ◽  
Separation Membranes ◽  
Gas Separation Membranes ◽  
Dynamics Simulations

The selective gas diffusion in MXene membranes was exploredviamolecular simulations, yielding insights for developing highly efficient gas separation membranes.

Self-assembly of hairy disks in two dimensions – insights from molecular simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (16) ◽  
pp. 3115-3126 ◽  
Author(s):  
Małgorzata Borówko ◽  
Wojciech Rżysko ◽  
Stefan Sokołowski ◽  
Tomasz Staszewski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Large Scale ◽  
Molecular Simulations ◽  
Two Dimensions ◽  
Two Dimensional ◽  
Dynamics Simulations

We report the results of large scale molecular dynamics simulations conducted for sparsely grafted disks in two-dimensional systems.

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

scholarly journals Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations

2017 ◽  
Vol 19 (10) ◽  
pp. 6909-6920 ◽  
Author(s):  
Tatsuhiko Ohto ◽  
Johannes Hunger ◽  
Ellen H. G. Backus ◽  
Wataru Mizukami ◽  
Mischa Bonn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
Surface Activity ◽  
Vibrational Spectroscopy ◽  
Biological Function ◽  
Molecular Simulations ◽  
Structure Surface ◽  
Dynamics Simulations ◽  
Hydrophilicity And Hydrophobicity

Vibrational spectroscopy and molecular simulations revealed the hydrophilicity and hydrophobicity of TMAO in aqueous solution.

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

2022 ◽  
Author(s):  
Bharti bharti ◽  
Debabrata Deb
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Two Dimensional ◽  
One Dimensional ◽  
The One ◽  
Dynamics Simulations

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

scholarly journals A radical polymer for highly efficient solar evaporation and gas separation

2021 ◽  
Author(s):  
Wei Liu ◽  
Ming Yang ◽  
Jing Liu ◽  
Meijia Yang ◽  
Jing Li ◽  
...  
Keyword(s):  
Gas Separation ◽  
Membrane Separation ◽  
Hydrogen Separation ◽  
Solar Irradiation ◽  
Separation Processes ◽  
Highly Efficient ◽  
Separation Membranes ◽  
Gas Separation Membranes ◽  
Transport Channels ◽  
The Impact

Abstract The unique magnetic, electronic and optical features derived from their unpaired electrons have made radical polymers an attractive material platform for various applications. Here, we report solution-processable radical polymer membranes with multi-level porosities and study the impact of free radicals on important membrane separation processes including solar vapor generation, hydrogen separation and CO2 capture. The radical polymer is a supreme light absorber over the full solar irradiation range with sufficient water transport channels, leading to a highly efficient solar evaporation membrane. In addition, the radical polymer with micropores and adjustable functional groups are broad-spectrum gas separation membranes for both hydrogen separation and CO2 capture. First principle calculations indicate that the conjugated polymeric network bearing radicals is more chemically reactive with CO2, compared with H2, N2 and CH4. This is evidenced by a high CO2 permeability in gas separation membranes made of the conjugated radical polymer.

scholarly journals DNA triplex structure, thermodynamics, and destabilisation: insight from molecular simulations

2018 ◽  
Vol 20 (20) ◽  
pp. 14013-14023 ◽  
Author(s):  
Belinda J. Boehm ◽  
Charles Whidborne ◽  
Alexander L. Button ◽  
Tara L. Pukala ◽  
David M. Huang
Keyword(s):  
Molecular Dynamics ◽  
Neurodegenerative Disease ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Molecular Simulations ◽  
Friedreich’S Ataxia ◽  
Dna Triplexes ◽  
Dna Triplex ◽  
Triplex Structure ◽  
Dynamics Simulations

Molecular dynamics simulations are used to elucidate the structure and thermodynamics of DNA triplexes associated with the neurodegenerative disease Friedreich's ataxia (FRDA), as well as complexes of these triplexes with the small molecule netropsin, which is known to destabilise triplexes.

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