Nanostructure Formation in Polymer Thin Films: Dissipative Particle Dynamics Simulation Using a Space-Time Coarse-Grained Model

2004 ◽  
Author(s):  
Chee Chin Liew
Keyword(s):  
Thin Films ◽  
Polymer Thin Films ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Space Time ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Nanostructure Formation ◽  
Coarse Grained Model ◽  
Dissipative Particle Dynamics Simulation

How the Antimicrobial Peptides Kill Bacteria: Computational Physics Insights

2012 ◽  
Vol 11 (3) ◽  
pp. 709-725 ◽  
Author(s):  
Licui Chen ◽  
Lianghui Gao ◽  
Weihai Fang ◽  
Leonardo Golubovic
Keyword(s):  
Electrostatic Interactions ◽  
Constant Pressure ◽  
Membrane Lipids ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Hydrophobic Domain ◽  
Vital Functions ◽  
Dissipative Particle Dynamics Simulation

AbstractIn the present article, coarse grained Dissipative Particle Dynamics simulation with implementation of electrostatic interactions is developed in constant pressure and surface tension ensemble to elucidate how the antimicrobial peptide molecules affect bilayer cell membrane structure and kill bacteria. We find that peptides with different chemical-physical properties exhibit different membrane obstructing mechanisms. Peptide molecules can destroy vital functions of the affected bacteria by translocating across their membranes via worm-holes, or by associating with membrane lipids to form hydrophilic cores trapped inside the hydrophobic domain of the membranes. In the latter model, the affected membranes are strongly buckled, in accord with very recent experimental observations [G. E. Fantner et al., Nat. Nanotech., 5 (2010), pp. 280-285].

THE SIMULATION OF POLYSTYRENE/NANOPARTICLES COMPOSITE MICROSPHERES USING DISSIPATIVE PARTICLE DYNAMICS

2013 ◽  
Vol 12 (02) ◽  
pp. 1250111 ◽  
Author(s):  
HAILONG XU ◽  
QIUYU ZHANG ◽  
HEPENG ZHANG ◽  
BAOLIANG ZHANG ◽  
CHANGJIE YIN
Keyword(s):  
Dissipative Particle Dynamics ◽  
Sodium Dodecyl ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Polystyrene Nanoparticles ◽  
Coarse Grained Model ◽  
Composite Microspheres ◽  
Polystyrene Matrix ◽  
Materials Studio

Dissipative particle dynamics (DPD) was initially used to simulate the polystyrene/nanoparticle composite microspheres (PNCM) in this paper. The coarse graining model of PNCM was established. And the DPD parameterization of the model was represented in detail. The DPD repulsion parameters were calculated from the cohesive energy density which could be calculated by amorphous modules in Materials Studio. The equilibrium configuration of the simulated PNCM shows that the nanoparticles were actually "modified" with oleic acid and the modified nanoparticles were embedded in the bulk of polystyrene. As sodium dodecyl sulfate (SDS) was located in the interface between water and polystyrene, the hydrophilic head of SDS stretched into water while the hydrophobic tailed into polystyrene. All simulated phenomena were consistent with the experimental results in preparation of polystyrene/nanoparticles composite microspheres. The effect of surface modification of nanoparticles on its dispersion in polystyrene matrix was also studied by adjusting the interaction parameters between the OA and NP beads. The final results indicated that the nanoparticles removed from the core of composite microsphere to the surface with increase of a OA-NP . All the simulated results demonstrated that our coarse–grained model was reasonable.

A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents

Soft Matter ◽  
2017 ◽  
Vol 13 (36) ◽  
pp. 6178-6188 ◽  
Author(s):  
Haina Tan ◽  
Chunyang Yu ◽  
Zhongyuan Lu ◽  
Yongfeng Zhou ◽  
Deyue Yan
Keyword(s):  
Phase Diagrams ◽  
Simulation Study ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
First Time ◽  
Dissipative Particle Dynamics Simulation

This work discloses for the first time the self-assembly phase diagrams of amphiphilic hyperbranched multiarm copolymers in various solvents by dissipative particle dynamics simulations.

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