Pressure increases the ice-like order of water at hydrophobic interfaces

2018 ◽  
Vol 20 (33) ◽  
pp. 21257-21261 ◽  
Author(s):  
Christoph Hölzl ◽  
Dominik Horinek
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Length Scales ◽  
Dynamics Simulations

Ice-like order of water at hydrophobic interfaces is quantified on different length scales based on molecular dynamics simulations.

scholarly journals Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations

Polymers ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 3067
Author(s):  
Arantxa Arbe ◽  
Fernando Alvarez ◽  
Juan Colmenero
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Structural Features ◽  
Length Scales ◽  
Polymeric Systems ◽  
Structure And Dynamics ◽  
Dynamical Features ◽  
Dynamics Simulations ◽  
Insight Into

Combining neutron scattering and fully atomistic molecular dynamics simulations allows unraveling structural and dynamical features of polymer melts at different length scales, mainly in the intermolecular and monomeric range. Here we present the methodology developed by us and the results of its application during the last years in a variety of polymers. This methodology is based on two pillars: (i) both techniques cover approximately the same length and time scales and (ii) the classical van Hove formalism allows easily calculating the magnitudes measured by neutron scattering from the simulated atomic trajectories. By direct comparison with experimental results, the simulated cell is validated. Thereafter, the information of the simulations can be exploited, calculating magnitudes that are experimentally inaccessible or extending the parameters range beyond the experimental capabilities. We show how detailed microscopic insight on structural features and dynamical processes of various kinds has been gained in polymeric systems with different degrees of complexity, and how intriguing questions as the collective behavior at intermediate length scales have been faced.

Metal ions affect the formation and stability of amyloid β aggregates at multiple length scales

2018 ◽  
Vol 20 (13) ◽  
pp. 8951-8961 ◽  
Author(s):  
Myeongsang Lee ◽  
Jae In Kim ◽  
Sungsoo Na ◽  
Kilho Eom
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Neurodegenerative Disease ◽  
Molecular Dynamics Simulations ◽  
Metal Ion ◽  
Amyloid Β ◽  
Length Scales ◽  
Multiple Length Scales ◽  
Dynamics Simulations

The effect of metal ion on the formation of amyloid β (Aβ) aggregates, which are a hallmark for neurodegenerative disease, was studied based on full atomistic molecular dynamics simulations.

Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales

2021 ◽  
Author(s):  
Kien Nguyen-Cong ◽  
Jonathan T. Willman ◽  
Stan G. Moore ◽  
Anatoly B. Belonoshko ◽  
Rahulkumar Gayatri ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Extreme Conditions ◽  
Length Scales ◽  
Experimental Time ◽  
Dynamics Simulations
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