Local dynamics in a long-chain alkane melt from molecular dynamics simulations and neutron scattering experiments

1997 ◽  
Vol 107 (12) ◽  
pp. 4751-4755 ◽  
Author(s):  
Grant D. Smith ◽  
Wolfgang Paul ◽  
Do Y. Yoon ◽  
Achim Zirkel ◽  
Joerg Hendricks ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Local Dynamics ◽  
Dynamics Simulations ◽  
Long Chain

Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2872-2882
Author(s):  
Muhammad Anwar ◽  
Richard S. Graham
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Direct Observation ◽  
Dynamics Simulations ◽  
Long Chain ◽  
Long Chains

Modelling of flow-induced nucleation in polymers suggest that long chains are enriched in nuclei, relative to their melt concentration.

Diffusion Behavior of Methanol Molecules Confined in Cross-Linked Phenolic Resins Studied Using Neutron Scattering and Molecular Dynamics Simulations

2018 ◽  
Vol 51 (16) ◽  
pp. 6334-6343 ◽  
Author(s):  
Yasuyuki Shudo ◽  
Atsushi Izumi ◽  
Katsumi Hagita ◽  
Takeshi Yamada ◽  
Kaoru Shibata ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Phenolic Resins ◽  
Diffusion Behavior ◽  
Dynamics Simulations

scholarly journals Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution

2020 ◽  
Vol 16 (4) ◽  
pp. e1007870 ◽  
Author(s):  
Andreas Haahr Larsen ◽  
Yong Wang ◽  
Sandro Bottaro ◽  
Sergei Grudinin ◽  
Lise Arleth ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Small Angle ◽  
Scattering Data ◽  
X Ray ◽  
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.

Combined Small-Angle X-ray and Neutron Scattering Restraints in Molecular Dynamics Simulations

2019 ◽  
Vol 15 (8) ◽  
pp. 4687-4698 ◽  
Author(s):  
Po-chia Chen ◽  
Roman Shevchuk ◽  
Felix M. Strnad ◽  
Charlotte Lorenz ◽  
Lukas Karge ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Small Angle ◽  
X Ray ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document