Liquid state DNP at high magnetic fields: Instrumentation, experimental results and atomistic modelling by molecular dynamics simulations

2016 ◽  
Vol 264 ◽  
pp. 68-77 ◽  
Author(s):  
Thomas Prisner ◽  
Vasyl Denysenkov ◽  
Deniz Sezer
Keyword(s):  
Molecular Dynamics ◽  
Magnetic Fields ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Experimental Results ◽  
High Magnetic Fields ◽  
Atomistic Modelling ◽  
Dynamics Simulations

Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (12) ◽  
pp. 6690-6697 ◽  
Author(s):  
Aman Jindal ◽  
Sukumaran Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Crystalline State ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Linear Alcohols ◽  
Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

scholarly journals Effects of magnetic field gradients on the aggregation dynamics of colloidal magnetic nanoparticles

Soft Matter ◽  
2015 ◽  
Vol 11 (38) ◽  
pp. 7606-7616 ◽  
Author(s):  
D. Heinrich ◽  
A. R. Goñi ◽  
T. M. Osán ◽  
L. M. C. Cerioni ◽  
A. Smessaert ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
Magnetic Nanoparticles ◽  
Molecular Dynamics Simulations ◽  
Theoretical Models ◽  
Experimental Results ◽  
Field Gradients ◽  
Magnetic Field Gradients ◽  
Dynamics Simulations

We combined theoretical models, experimental results and molecular dynamics simulations to explain the aggregation dynamics of ferrofluids in the presence of magnetic field gradients.

Magneto-elastic coupling as a key to microstructural response of magnetic elastomers with flake-like particles

Soft Matter ◽  
2022 ◽  
Author(s):  
Alla Dobroserdova ◽  
Malte Schuemann ◽  
Dmitry Borin ◽  
Ekaterina V. Novak ◽  
Stefan Odenbach ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Magnetic Fields ◽  
Molecular Dynamics Simulations ◽  
Structural Transformations ◽  
Elastic Coupling ◽  
Dynamics Simulations ◽  
Magnetic Elastomers

Using the combination of experiment and molecular dynamics simulations, we investigate structural transformations in magnetic elastomers with NdFeB flake-like particles, caused by applied moderate magnetic fields. We explain why and...

Structures of a Magnetorheological Fluid

2001 ◽  
Vol 15 (06n07) ◽  
pp. 851-858 ◽  
Author(s):  
G. L. Gulley ◽  
R. Tao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Drag Force ◽  
Liquid State ◽  
Magnetorheological Fluid ◽  
Viscous Drag ◽  
Viscous Drag Force ◽  
Brownian Force ◽  
Dynamics Simulations ◽  
Two Parameters

Molecular dynamics simulations were carried out to find the underlying structures of a Magnetorheological (MR) fluid while taking into account dipolar forces, viscous drag, and the Brownian force. Three different structures were found: the bct lattice, chains, and a liquid state. The conditions under which these structures are found is based on two parameters A and B which are the ratios of the dipolar force to the viscous drag force and the Brownian force to the dipolar force respectively.

Simulation by classical molecular dynamics of the influence of radiation effects on the fracture behavior of simplified nuclear glasses

2012 ◽  
Vol 1475 ◽  
Author(s):  
Le-Hai Kieu ◽  
Jean-Marc Delaye ◽  
Claude Stolz
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Radiation Effects ◽  
Fracture Behavior ◽  
Elastic Limit ◽  
Experimental Results ◽  
Displacement Cascades ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

ABSTRACTClassical molecular dynamics simulations were used to compare the fracture behavior of pristine and disordered specimens of a simplified nuclear glass. The disordered specimen is prepared in order to mimic the effects of accumulating displacement cascades. It is characterized by a decreasing Boron coordination and an increasing Na concentration in a modifying role. We observe an enhancement of the plasticity of the disordered glass and a decrease of the elastic limit, resulting in greater fracture toughness. The simulation findings are consistent with experimental results.

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