scholarly journals Structure and dynamics of biomembranes in room-temperature ionic liquid water solutions studied by neutron scattering and by molecular dynamics simulations

2018 ◽  
Author(s):  
Antonio Benedetto ◽  
Pietro Ballone
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Water Solutions ◽  
Structure And Dynamics ◽  
Dynamics Simulations

When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics study

2015 ◽  
Vol 17 (47) ◽  
pp. 31947-31955 ◽  
Author(s):  
Sergey A. Kislenko ◽  
Victoria A. Nikitina ◽  
Renat R. Nazmutdinov
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations

Molecular dynamics simulations were performed to address the permeability of defectless alkanethiol self-assembled monolayers (SAMs) on charged and uncharged Au(111) surfaces in 1-butyl-3-methylimidazolium ([bmim][BF4]) room-temperature ionic liquid (IL).

Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures via Molecular Dynamics Simulations

2013 ◽  
Vol 117 (37) ◽  
pp. 10852-10868 ◽  
Author(s):  
Katie A. Maerzke ◽  
George S. Goff ◽  
Wolfgang H. Runde ◽  
William F. Schneider ◽  
Edward J. Maginn
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Structure And Dynamics ◽  
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.

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