Flow-induced polymer separation through a nanopore: effects of solvent quality

Soft Matter ◽  
2017 ◽  
Vol 13 (40) ◽  
pp. 7239-7243 ◽  
Author(s):  
Mingming Ding ◽  
Xiaozheng Duan ◽  
Tongfei Shi
Keyword(s):  
Molecular Dynamics ◽  
Lattice Boltzmann ◽  
Hybrid Simulation ◽  
Simulation Method ◽  
Dynamics Model ◽  
Effect Of Solvent ◽  
Solvent Quality ◽  
Polymer Translocation ◽  
Polymer Separation

Using a hybrid simulation method that combines a lattice-Boltzmann approach for the flow and a molecular dynamics model for the polymer, we investigated the effect of solvent quality on the flow-induced polymer translocation through a nanopore.

scholarly journals Electrokinetic Lattice Boltzmann Solver Coupled to Molecular Dynamics: Application to Polymer Translocation

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11635-11645 ◽  
Author(s):  
Adwait V. Datar ◽  
Maria Fyta ◽  
Umberto Marini Bettolo Marconi ◽  
Simone Melchionna
Keyword(s):  
Molecular Dynamics ◽  
Lattice Boltzmann ◽  
Polymer Translocation

Effect of Solvent Quality on the Behaviour of Highly Charged Polyelectrolytes

1995 ◽  
Vol 5 (9) ◽  
pp. 1269-1275 ◽  
Author(s):  
W. Essafi ◽  
F. Lafuma ◽  
C. E. Williams
Keyword(s):  
Effect Of Solvent ◽  
Solvent Quality

Numerical Methods for the Kinetic Theory of Fluids

2018 ◽  
Author(s):  
Sauro Succi
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Numerical Methods ◽  
Kinetic Theory ◽  
Computational Efficiency ◽  
Lattice Boltzmann ◽  
Direct Simulation Monte Carlo ◽  
Particle Methods ◽  
Direct Simulation ◽  
Simulation Monte Carlo

This chapter provides a bird’s eye view of the main numerical particle methods used in the kinetic theory of fluids, the main purpose being of locating Lattice Boltzmann in the broader context of computational kinetic theory. The leading numerical methods for dense and rarified fluids are Molecular Dynamics (MD) and Direct Simulation Monte Carlo (DSMC), respectively. These methods date of the mid 50s and 60s, respectively, and, ever since, they have undergone a series of impressive developments and refinements which have turned them in major tools of investigation, discovery and design. However, they are both very demanding on computational grounds, which motivates a ceaseless demand for new and improved variants aimed at enhancing their computational efficiency without losing physical fidelity and vice versa, enhance their physical fidelity without compromising computational viability.

scholarly journals The influence of motility on bacterial accumulation in a microporous channel

Soft Matter ◽  
2021 ◽  
Author(s):  
Miru Lee ◽  
Christoph Lohrmann ◽  
Kai Szuttor ◽  
Harold Auradou ◽  
Christian Holm
Keyword(s):  
Molecular Dynamics ◽  
Porous Media ◽  
Molecular Dynamics Simulations ◽  
Lattice Boltzmann ◽  
Square Channel ◽  
Cylindrical Obstacle ◽  
Bacterial Accumulation ◽  
Dynamics Simulations ◽  
Transport Of Bacteria

We study the transport of bacteria in a porous media modeled by a square channel containing one cylindrical obstacle via molecular dynamics simulations coupled to a lattice Boltzmann fluid.

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation
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