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.

scholarly journals Bulk ionic screening lengths from extremely large-scale molecular dynamics simulations

2020 ◽  
Vol 56 (100) ◽  
pp. 15635-15638
Author(s):  
Johannes Zeman ◽  
Svyatoslav Kondrat ◽  
Christian Holm
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Molecular Simulations ◽  
Scaling Relations ◽  
Dynamics Simulations

Large-scale molecular simulations reveal two screening lengths satisfying distinct scaling relations but with unprecedented accuracy no underscreening is detected for concentrated ionic bulk systems.

Destabilisation of the hexatic phase in systems of hard disks by quenched disorder due to pinning on a lattice

Soft Matter ◽  
2015 ◽  
Vol 11 (14) ◽  
pp. 2852-2856 ◽  
Author(s):  
Weikai Qi ◽  
Marjolein Dijkstra
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Quenched Disorder ◽  
Hard Disks ◽  
Two Dimensional ◽  
Hexatic Phase ◽  
Event Driven ◽  
Melting Mechanism ◽  
Dynamics Simulations

We investigate the effect of quenched disorder on the melting mechanism of two-dimensional hard disks using large-scale event-driven molecular dynamics simulations.

scholarly journals Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

2018 ◽  
Vol 47 (10) ◽  
pp. 3470-3489 ◽  
Author(s):  
Pim W. J. M. Frederix ◽  
Ilias Patmanidis ◽  
Siewert J. Marrink
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Molecular Simulations ◽  
The Self ◽  
Supramolecular Polymers ◽  
Supramolecular Systems ◽  
Self Assembling ◽  
Dynamics Simulations

The self-assembly of bio-inspired supramolecular polymers can be unravelled using molecular dynamics simulations combined with experiments.

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.

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 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...

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