scholarly journals Anisotropic viscoelastic phase separation in polydisperse hard rods leads to nonsticky gelation

2020 ◽  
Vol 117 (7) ◽  
pp. 3415-3420
Author(s):  
Claudia Ferreiro-Córdova ◽  
C. Patrick Royall ◽  
Jeroen S. van Duijneveldt
Keyword(s):  
Molecular Dynamics ◽  
Real Space ◽  
Isotropic Phase ◽  
Colloidal System ◽  
Particle Interactions ◽  
Clay Particles ◽  
Hard Rods ◽  
Two Phases ◽  
Dynamics Simulations ◽  
Anisotropic Viscosity

Spinodal demixing into two phases having very different viscosities leads to viscoelastic networks—i.e., gels—usually as a result of attractive particle interactions. Here, however, we demonstrate demixing in a colloidal system of polydisperse, rod-like clay particles that is driven by particle repulsions instead. One of the phases is a nematic liquid crystal with a highly anisotropic viscosity, allowing flow along the director, but suppressing it in other directions. This phase coexists with a dilute isotropic phase. Real-space analysis and molecular-dynamics simulations both reveal a long-lived network structure that is locally anisotropic, yet macroscopically isotropic. We show that our system exhibits the characteristics of colloidal gelation, leading to nonsticky gels.

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

An Ab-Initio Multicenter Tight-Binding Model for Molecular Dynamics Simulations

1988 ◽  
Vol 141 ◽  
Author(s):  
Otto F. Sankey ◽  
David J. Niklewski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Local Density ◽  
Tight Binding ◽  
Real Space ◽  
Hamiltonian Matrix ◽  
Binding Model ◽  
Annealing Study ◽  
Total Energies ◽  
Dynamics Simulations

AbstractA new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular dynamics simulations of covalent materials. The method is tight-binding-like and is based on the local density approximation within the pseudopotential scheme. Slightly excited pseudo-atomic-orbitals are used, and the tight-binding Hamiltonian matrix is obtained in real space. The method is used to find the total energies for five crystalline phases of Si and the Si 2 molecule. Excellent agreement is found with experiment. A molecular dynamics simulated annealing study has been performed on the Si 3 molecule to determine the ground state configuration.

Enhanced Thermal Conductivity of Nanofluids Diagnosis by Molecular Dynamics Simulations

2008 ◽  
Vol 8 (7) ◽  
pp. 3710-3718 ◽  
Author(s):  
Kuo-Liang Teng ◽  
Pai-Yi Hsiao ◽  
Shih-Wei Hung ◽  
Ching-Chang Chieng ◽  
Ming-Shen Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Brownian Motion ◽  
Molecular Dynamics Simulations ◽  
Intermolecular Interactions ◽  
Layer Structure ◽  
Particle Interactions ◽  
Fundamental Physics ◽  
Dynamics Simulations ◽  
Enhanced Thermal Conductivity

Molecular Dynamics simulations are performed to calculate the thermal conductivity of nanofluids, and to understand the fundamental physics of the enhancement of thermal conductivity observed in experiments. Based on the analysis, intermolecular interactions between copper–copper atoms, layer structure surrounding nanoparticles, convection effect induced by the Brownian motion of copper atoms, as well as particle–particle interactions are identified and confirmed on the enhancement using Green-Kubo method in thermal conductivity.

scholarly journals Two-time correlations for probing the aging dynamics of glassy colloids

Soft Matter ◽  
2018 ◽  
Vol 14 (46) ◽  
pp. 9451-9456 ◽  
Author(s):  
Dominic Robe ◽  
Stefan Boettcher
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Colloidal System ◽  
Time Correlations ◽  
Dynamics Simulations

We present results for the aging dynamics of a dense 2D colloidal system obtained with molecular dynamics simulations.

Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials

1997 ◽  
Vol 491 ◽  
Author(s):  
Leo Miglio ◽  
Francesca Tavazza ◽  
Antonio Garbelli ◽  
Massimo Celino
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Total Energy ◽  
Molecular Dynamics Simulations ◽  
Predictive Power ◽  
Tight Binding ◽  
Real Space ◽  
Energy Calculations ◽  
Metal Silicides ◽  
Dynamics Simulations

ABSTRACTWe point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary suicides

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

scholarly journals Determination of bending rigidity and tilt modulus of lipid membranes from real-space fluctuation analysis of molecular dynamics simulations

2017 ◽  
Vol 19 (25) ◽  
pp. 16806-16818 ◽  
Author(s):  
M. Doktorova ◽  
D. Harries ◽  
G. Khelashvili
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Lipid Membranes ◽  
Real Space ◽  
Fluctuation Analysis ◽  
Bending Rigidity ◽  
Wide Range ◽  
Dynamics Simulations

Computational methodology that allows to extract bending rigidity and tilt modulus for a wide range of single and multi-component lipid bilayers from real-space analysis of fluctuations in molecular dynamics simulations.

scholarly journals A Special-purpose Computer for Molecular Dynamics Simulations: MDM

2003 ◽  
Vol 208 ◽  
pp. 349-358
Author(s):  
Tetsu Narumi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Real Space ◽  
Host Computer ◽  
Peak Performance ◽  
Dynamics Simulations ◽  
Force Calculation ◽  
Purpose Computer ◽  
Special Purpose Computer

We developed a special-purpose computer for molecular dynamics simulations, which we call Molecular Dynamics Machine (MDM). MDM accelerates the Coulomb and van der Waals force calculation with the Ewald method. It is composed of three parts: MDGRAPE-2, WINE-2 and a host computer. MDGRAPE-2 accelerates the real-space part of the Coulomb and van der Waals forces. WINE-2 accelerates wavenumber-space part of the Coulomb force. The host computer performs other calculations. The peak performance is 78 Tflop/s. It can also be used for cosmological, Smoothed Particle Hydrodynamics, and vortex dynamics simulations.

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