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.

scholarly journals Bulk Ionic Screening Lengths from Extremely Large-Scale Molecular Dynamics Simulations

2020 ◽  
Author(s):  
Johannes Zeman ◽  
Svyatoslav Kondrat ◽  
Christian Holm
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Scaling Relations ◽  
Bulk Properties ◽  
Charged Surfaces ◽  
Ionic Systems ◽  
Concentrated Electrolytes ◽  
Potentials Of Mean Force ◽  
Dynamics Simulations

Recent experiments have reported anomalously large screening lengths of interactions between charged surfaces confining concentrated electrolytes and ionic liquids. Termed underscreening, this effect was ascribed to bulk properties of dense ionic systems. Herein, we study bulk ionic screening with extremely large-scale molecular dynamics simulations, allowing us to assess the range of distances relevant to the experiments. Our results yield two screening lengths satisfying distinct scaling relations. However, with an accuracy of 10^-5 kT in interionic potentials of mean force, we find no signs of underscreening, suggesting that other than bulk effects might be at play in the experiments.

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 ◽  
Author(s):  
Johannes Zeman ◽  
Svyatoslav Kondrat ◽  
Christian Holm
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Scaling Relations ◽  
Bulk Properties ◽  
Charged Surfaces ◽  
Ionic Systems ◽  
Concentrated Electrolytes ◽  
Potentials Of Mean Force ◽  
Dynamics Simulations

Recent experiments have reported anomalously large screening lengths of interactions between charged surfaces confining concentrated electrolytes and ionic liquids. Termed underscreening, this effect was ascribed to bulk properties of dense ionic systems. Herein, we study bulk ionic screening with extremely large-scale molecular dynamics simulations, allowing us to assess the range of distances relevant to the experiments. Our results yield two screening lengths satisfying distinct scaling relations. However, with an accuracy of 10^-5 kT in interionic potentials of mean force, we find no signs of underscreening, suggesting that other than bulk effects might be at play in the experiments.

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 Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth

2016 ◽  
Vol 34 (4) ◽  
pp. 041509 ◽  
Author(s):  
Daniel Edström ◽  
Davide G. Sangiovanni ◽  
Lars Hultman ◽  
Ivan Petrov ◽  
J. E. Greene ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Epitaxial Film ◽  
Film Growth ◽  
Dynamics Simulations ◽  
Epitaxial Film Growth

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.

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