Neutron scattering and molecular dynamics simulations: synergetic tools to unravel structure and dynamics in polymers

Soft Matter ◽  
2012 ◽  
Vol 8 (32) ◽  
pp. 8257 ◽  
Author(s):  
Arantxa Arbe ◽  
Fernando Alvarez ◽  
Juan Colmenero
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
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.

scholarly journals Effects of water on the stochastic motions of propane confined in MCM-41-S pores

2019 ◽  
Vol 21 (45) ◽  
pp. 25035-25046 ◽  
Author(s):  
Siddharth Gautam ◽  
Tran Thi Bao Le ◽  
Gernot Rother ◽  
Niina Jalarvo ◽  
Tingting Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Elastic Neutron ◽  
Structure And Dynamics ◽  
Cylindrical Pores ◽  
Elastic Neutron Scattering ◽  
Dynamics Simulations ◽  
Mcm 41

Quasi-elastic neutron scattering (QENS) and molecular dynamics simulations (MDS) reveal the effects of water on the structure and dynamics of propane confined in 1.5 nm wide cylindrical pores of MCM-41-S.

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