scholarly journals Elasticity-based polymer sorting in active fluids: a Brownian dynamics study

2017 ◽  
Vol 19 (28) ◽  
pp. 18338-18347 ◽  
Author(s):  
Jaeoh Shin ◽  
Andrey G. Cherstvy ◽  
Won Kyu Kim ◽  
Vasily Zaburdaev
Keyword(s):  
Brownian Dynamics ◽  
Polymer Chains ◽  
Polymer Dynamics ◽  
Non Equilibrium

While the dynamics of polymer chains in equilibrium media is well understood by now, the polymer dynamics in active non-equilibrium environments can be very different.

scholarly journals Active binary switching of soft colloids: stability and structural properties

Soft Matter ◽  
2021 ◽  
Author(s):  
Michael Bley ◽  
Joachim Dzubiella ◽  
Arturo Moncho Jorda
Keyword(s):  
Density Functional Theory ◽  
Phase Behavior ◽  
Structural Properties ◽  
Brownian Dynamics ◽  
Density Functional ◽  
Equilibrium Structure ◽  
Functional Theory ◽  
Binary Switching ◽  
Soft Colloids ◽  
Non Equilibrium

We employ reactive dynamical density functional theory (R-DDFT) and reactive Brownian dynamics (R-BD) simulations to study the non-equilibrium structure and phase behavior of an active dispersion of soft Gaussian colloids...

A Finite Element-Based Coarse-Grained Model for Cell–Nanomaterial Interactions by Combining Absolute Nodal Coordinate Formula and Brownian Dynamics

2020 ◽  
Vol 88 (4) ◽  
Author(s):  
Teng Ma ◽  
Yuanpeng Liu ◽  
Guochang Lin ◽  
Changguo Wang ◽  
Huifeng Tan
Keyword(s):  
Finite Element ◽  
Brownian Dynamics ◽  
Lipid Membrane ◽  
Contact Region ◽  
Detection Algorithm ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Absolute Nodal Coordinate ◽  
Coarse Grained Model ◽  
Dynamics Simulations

Abstract A fundamental understanding of the interactions between one-dimensional nanomaterials and the cell membrane is of great importance for assessing the hazardous effects of viruses and improving the performance of drug delivery. Here, we propose a finite element-based coarse-grained model to describe the cell entry of nanomaterials based on an absolute nodal coordinate formula and Brownian dynamics. The interactions between nanoparticles and lipid membrane are described by the Lennard–Jones potential, and a contact detection algorithm is used to determine the contact region. Compared with the theoretical and published experimental results, the correctness of the model has been verified. We take two examples to test the robustness of the model: the endocytosis of nanorods grafted with polymer chains and simultaneous entry of multiple nanorods into a lipid membrane. It shows that the model can not only capture the effect of ligand–receptor binding on the penetration but also accurately characterize the cooperative or separate entry of multiple nanorods. This coarse-grained model is computationally highly efficient and will be powerful in combination with molecular dynamics simulations to provide an understanding of cell–nanomaterial interactions.

Computer Simulation of Polymer Chains in Confinement

2008 ◽  
Vol 138 ◽  
pp. 451-475 ◽  
Author(s):  
Andrzej Sikorski
Keyword(s):  
Computer Simulation ◽  
Brownian Dynamics ◽  
Dynamic Properties ◽  
Practical Importance ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Theoretical Treatment ◽  
Narrow Slit ◽  
Exchange Method ◽  
Confined Polymers

Properties of macromolecules confined in a narrow slit, pore or capillary are important due to of their practical importance. Theoretical treatment of such systems is also interesting because the introduction of confinement has an impact on most properties of polymer chains and it gained a longstanding attention. In order to determine the properties of such systems coarse-grained models of confined polymers were designed where macromolecules were represented by united atoms. Lattice approximation was also often introduced. Different macromolecular architectures were studied: linear, cyclic and star-branched chains. Computer simulation techniques (the variants of the Monet Carlo method like the Metropolis algorithm and the Replica Exchange method as well as Molecular Dynamics and Brownian Dynamics methods) applied for studies of such models were reviewed and evaluated. The structure of the polymer film and the dynamic properties were mainly presented and discussed. The influence of the width of the slit, the temperature and the force field on the dimension and the structure of chains were studied. It was shown that a moderate confinement stabilizes folded chains while a strong confinement does not.

scholarly journals Manipulating shear-induced non-equilibrium transitions in colloidal films by feedback control

Soft Matter ◽  
2015 ◽  
Vol 11 (2) ◽  
pp. 406-413 ◽  
Author(s):  
Tarlan A. Vezirov ◽  
Sascha Gerloff ◽  
Sabine H. L. Klapp
Keyword(s):  
Shear Stress ◽  
Feedback Control ◽  
Brownian Dynamics ◽  
Colloidal Films ◽  
Non Equilibrium

Using Brownian Dynamics (BD) simulations we investigate non-equilibrium transitions of sheared colloidal films under controlled shear stress σxz.

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