A general-purpose coarse-grained molecular dynamics program

Aoyagi, Takeshi; Sawa, Fumio; Tanaka, Shōji; Fukunaga, Hiroo; Takimoto, Jun–ichi; Doi, Masao

doi:10.1016/s0010-4655(02)00271-0

Cited by 127 publications

(79 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…We take the coordinate, the z-axis is normal to substrate, and the origin is at the top of the substrate (i.e.,at the bottom of the polymer film)(see To construct the initial structure of the thin film geometry with free surface, we used the density biased Monte Carlo (DBMC) method 11,13) , in which the polymer chains are generated by the probability of each segments obtained by self consistent field (SCF) simulation. 14,15) The χ parameters used in SCF simulation are χ PS = 0.1, χ PG = 3.3, χ SG = 6.0, and χ WP = −0.5, χ WS = 0.0, χ WG = 0.0, where P,S,G,W stand for polymer(P), solvent(S) and gas(G) and the wall(or the substrate).…”

Section: Simulation System and Initial Structurementioning

confidence: 99%

See 1 more Smart Citation

Dissipative Particle Dynamics Study for the Phase Separated Structures of Polymer Thin Film Caused by Solvent Evaporation

Morita

Ozawa²,

Kobayashi

et al. 2008

J. Soc. Rheol., Jpn

Self Cite

View full text Add to dashboard Cite

We study the evaporation process which causes phase separation using the dissipative particle dynamics. To simulate the evaporation, we modify the method introduced by Yamamoto et al: we exchange the solvent particle with the gas particle not in the region near the surface, but in the region far from the surface. This method allows us to control the evaporation rate, and to analyze the solvent distribution in the gas phase. For the evaporation of the polymer solution of binary polymer blend, we found two types of structure in the dried film, one is that phase separated domains is orthogonal to the film, and the other parallel to the film. We found that in addition to the difference in the interaction between polymer and substrate, and that between polymer and gas, the interaction between polymer and solvent can cause such structural change.

show abstract

Section: Simulation System and Initial Structurementioning

confidence: 99%

“…We used the DPD method implemented in the simulation program COGNAC 11) in the OCTA 12) system. The method is essentially the same as that of Yamamoto et al, but we introduced a modification to the method to take into account of the local † The author to whom correspondence should be address.…”

Section: Introductionmentioning

confidence: 99%

Dissipative Particle Dynamics Study for the Phase Separated Structures of Polymer Thin Film Caused by Solvent Evaporation

Morita

Ozawa²,

Kobayashi

et al. 2008

J. Soc. Rheol., Jpn

Self Cite

View full text Add to dashboard Cite

show abstract

“…The configurations of droplets generated by repulsive molecular dynamics program (COGNAC in OCTA) [3] are adopted as initial conditions for the simulation.…”

Section: Simulation Systemmentioning

confidence: 99%

Simulation of binary dispersion system of droplets with size and surface tension difference under Couette flow

Makino

Sugihara‐Seki

2014

J Biorheol

View full text Add to dashboard Cite

Blood is composed of red blood cells, leukocytes and platelets, which are dispersed in plasma. These particulate components have different size and stiffness. In blood flow, red blood cells are found to flow in the center of vessels. On the other hand, leucocytes and platelets are observed in the vicinity of wall of vessels. This phenomenon is called 'margination'. In this study, we simulate the behavior of binary droplet dispersion with size and surface tension differences under Couette flow, in order to investigate the mechanism of margination. We found that large floppy droplets migrate toward the center of channel, whereas small stiff droplets marginate near the wall of channel.

show abstract

“…8) This method generated chain configuration for MD simulations from the spatial distribution of each segment in a type of chain obtained by SCF calculation. The chain length N in the coarsegrained MD simulation was taken to be the same as that used in the SCF calculation, which meant that each segment in the SCF calculation corresponded to one bead in the coarsegrained MD simulation.…”

Section: Model and Simulationsmentioning

confidence: 99%

“…On the other hand, we had developed a hybrid simulation method combining coarse-grained MD simulations with SCF calculations, 8) and have applied this technique to study the interfacial structure and properties of immiscible polymer blends, e.g. the effect of interfacial thickness corresponding to miscibility of polymer blends, and the influence of chain length and deformation speed on the strength of the interface.…”

Section: Introductionmentioning

confidence: 99%