scholarly journals Molecular Dynamics Investigations of Lipid Langmuir Monolayers Using a Coarse-Grain Model

2003 ◽  
Vol 107 (50) ◽  
pp. 13911-13917 ◽  
Author(s):  
Steve O. Nielsen ◽  
Carlos F. Lopez ◽  
Preston B. Moore ◽  
John C. Shelley ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Langmuir Monolayers ◽  
Coarse Grain ◽  
Grain Model

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

2014 ◽  
Vol 5 (12) ◽  
pp. 2144-2149 ◽  
Author(s):  
John K. Brennan ◽  
Martin Lísal ◽  
Joshua D. Moore ◽  
Sergei Izvekov ◽  
Igor V. Schweigert ◽  
...  
Keyword(s):  
Heterogeneous Materials ◽  
Nonequilibrium Dynamics ◽  
Coarse Grain ◽  
Model Simulations ◽  
Grain Model

Monte Carlo Simulations of a Coarse-Grain Model for Block Copolymer Systems

2008 ◽  
pp. 361-377
Author(s):  
J de Pablo ◽  
K Ch.Daoulas ◽  
P Nealey ◽  
M M√ºller ◽  
F Detcheverry
Keyword(s):  
Monte Carlo ◽  
Block Copolymer ◽  
Monte Carlo Simulations ◽  
Coarse Grain ◽  
Grain Model

Coarse-grain model for internal energy excitation and dissociation of molecular nitrogen

2012 ◽  
Vol 398 ◽  
pp. 90-95 ◽  
Author(s):  
Thierry E. Magin ◽  
Marco Panesi ◽  
Anne Bourdon ◽  
Richard L. Jaffe ◽  
David W. Schwenke
Keyword(s):  
Internal Energy ◽  
Molecular Nitrogen ◽  
Coarse Grain ◽  
Energy Excitation ◽  
Grain Model

Coarse-Grain Model for Glucose, Cellobiose, and Cellotetraose in Water

2011 ◽  
Vol 7 (7) ◽  
pp. 2137-2150 ◽  
Author(s):  
Antti-Pekka Hynninen ◽  
James F. Matthews ◽  
Gregg T. Beckham ◽  
Michael F. Crowley ◽  
Mark R. Nimlos
Keyword(s):  
Coarse Grain ◽  
Grain Model

scholarly journals Towards Dynamic Pharmacophore Models by Coarse Grain Molecular Dynamics

2017 ◽  
Vol 112 (3) ◽  
pp. 448a
Author(s):  
Nicholas Michelarakis ◽  
Zara A. Sands ◽  
Mark S.P. Sansom ◽  
Phillip J. Stansfeld
Keyword(s):  
Molecular Dynamics ◽  
Coarse Grain ◽  
Pharmacophore Models

Biomass steam gasification in bubbling fluidized bed for higher-H2 syngas: CFD simulation with coarse grain model

2019 ◽  
Vol 44 (13) ◽  
pp. 6448-6460 ◽  
Author(s):  
Tian Qi ◽  
Tingzhou Lei ◽  
Beibei Yan ◽  
Guanyi Chen ◽  
Zhongshan Li ◽  
...  
Keyword(s):  
Fluidized Bed ◽  
Cfd Simulation ◽  
Steam Gasification ◽  
Coarse Grain ◽  
Bubbling Fluidized Bed ◽  
Grain Model

scholarly journals Study of the Lamellar and Micellar Phases of Pluronic F127: A Molecular Dynamics Approach

Processes ◽  
2019 ◽  
Vol 7 (9) ◽  
pp. 606 ◽  
Author(s):  
Juan Albano ◽  
Damian Grillo ◽  
Julio Facelli ◽  
Marta Ferraro ◽  
Mónica Pickholz
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Structure ◽  
Pluronic F127 ◽  
Coarse Grain ◽  
Lamellar Thickness ◽  
Initial Polymer ◽  
Lamellar Phases ◽  
New Information ◽  
Order Of Magnitude ◽  
Dynamics Simulations

In this work, we analyzed the behavior of Pluronic F127 through molecular dynamics simulations at the coarse-grain level, focusing on the micellar and lamellar phases. To this aim, two initial polymer conformations were considered, S-shape and U-shape, for both simulated phases. Through the simulations, we were able to examine the structural and mechanical properties that are difficult to access through experiments. Since no transition between S and U shapes was observed in our simulations, we inferred that all single co-polymers had memory of their initial configuration. Nevertheless, most copolymers had a more complex amorphous structure, where hydrophilic beads were part of the lamellar-like core. Finally, an overall comparison of the micellar a lamellar phases showed that the lamellar thickness was in the same order of magnitude as the micelle diameter (approx. 30 nm). Therefore, high micelle concentration could lead to lamellar formation. With this new information, we could understand lamellae as orderly packed micelles.

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