ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEquilibrium morphology of block copolymer melts. 3Kyozi Kawasaki and Toshihiro KawakatsuCite this: Macromolecules 1990, 23, 17, 4006–4019Publication Date (Print):August 1, 1990Publication History Published online1 May 2002Published inissue 1 August 1990https://pubs.acs.org/doi/10.1021/ma00219a022https://doi.org/10.1021/ma00219a022research-articleACS PublicationsRequest reuse permissionsArticle Views151Altmetric-Citations32LEARN ABOUT THESE...

We propose a theoretical scheme for hybrid simulation technique where self-consistent field theory and molecular dynamics are combined (MD-SCF). describe the detail of main implementation issues on evaluation smooth three-dimensional spatial density distribution its special gradient based positions particles. The treatments our multiscale model system an atomic scale or specific coarse-grained carefully discussed. perform series test simulations this compare structural correlations with...

A "synthetic minimal cell" is considered here as a cell-like artificial vesicle reproduction system in which chemical and physico-chemical transformation network regulated by information polymers. Here we synthesise such cell consisting of three units: energy production, polymer synthesis, reproduction. Supplied ingredients are converted to currencies trigger the synthesis an polymer, where membrane plays role template. The promotes growth. By tuning composition permeability osmolytes,...

We show that a strong segregation of two-component surfactant system coupled to the local membrane curvature has pronounced effect on shape unilamellae or closed vesicles. For an average flat lamella, preferred periodicity in composition as well lamellar is calculated and depends ratio between surface tension bending modulus. In case visicle with fixed total area, there no selected contrast unilamellar case. vesicles subjected positive negative inner pressure, we calculate their numerically,...

We investigate unilamellar membranes and vesicles composed of an A/B mixture partially miscible amphiphiles. Assuming a simple bilinear coupling between relative composition local curvature, in the strong segregation limit mixture, we show for open-shape that competition surface tension curvature results phase with selected periodiaty (modulated phase) both shape composition. The limits large small are discussed separately. These findings extend previous obtained close to critical point...

Late stage dynamics of phase separation processes immiscible binary mixtures containing surfactants (amphiphilic molecules) is investigated by computer simulations on the hybrid model proposed present authors [T. Kawakatsu and K. Kawasaki, Physica A 167, 690 (1990)]. With use this model, one can investigate large scale phenomena while retaining intramolecular structures surfactant molecules. Simulations are performed both for irregular bicontinuous micellar domain formation taking thermal...

Abstract The parallel implementation of a recently developed hybrid scheme for molecular dynamics (MD) simulations (Milano and Kawakatsu, J Chem Phys 2009, 130, 214106) where self‐consistent field theory (SCF) particle models are combined is described. Because the peculiar formulation method, considering single particles interacting with density fields, most computationally expensive part particle‐field MD simulation can be efficiently parallelized using straightforward decomposition...

In the framework of a recently developed scheme for hybrid particle-field simulation technique where self-consistent field theory (SCF) and molecular dynamics (MD) are combined [ J. Chem. Phys. 2009 , 130 214106 ], specific coarse-grained models phospholipids water have been developed. We optimized model parameters, which necessary in evaluating interactions between particles density fields, so that can reproduce structural properties reference particle-particle simulations. The development...

The solubilization mechanism of lipid membranes in the presence Triton X-100 (TX-100) is investigated at molecular resolution using dynamics (MD) simulations. Thanks to large time and length scales accessible by hybrid particle-field formulation models employed here, complex process membrane has been studied, with goal verifying three stage model reported literature. DPPC bilayers vesicles have studied different concentrations TX-100 detergent employing coarse grained (CG) models. Systems up...

We investigate unilamellar membranes and vesicles

Using the dynamic density functional method, we studied structural evolution of a thin film polymer blends placed between solid substrate and free surface. We observed various types instabilities such as spinodal wave roughening surface due to droplet formation. proposed simple theoretical argument based on Neumann triangle condition among interfacial tensions construct phase diagram for instability confirmed this by series simulations.

An order−order transition from a bicontinious double-gyroid (G) structure to hexagonally packed cylinder (C) induced by an external flow is simulated using real-space dynamical self-consistent field technique. To simulate the structural change correctly, we introduce system size optimization technique which emergence of artificial intermediate structures are suppressed. When shear in [111] direction G unit cell imposed, nucleation C domains followed stable coexistence between phase and...

A multiscale scheme is proposed and validated for Triton X-100 (TX-100), which a detergent widely employed in biology. The hybrid particle field formulation of the model allows simulations large-scale systems. coarse-grained (CG) model, accurately wide range concentrations, shows critical micelle concentration, shape transition isotropic micellar phase, appearance hexagonal ordered phase experimental ranges reported literature. fine resolution CG one to obtain, by suitable reverse mapping...

Phase behavior of silica-polystyrene nanocomposites resulting from two- and three-body potential mean force.

Self-assembly processes of carbon nanotubes (CNTs) dispersed in different polymer phases have been investigated using a hybrid particle-field molecular dynamics technique (MD-SCF). This efficient computational method allowed simulations large-scale systems (up to ∼1 500 000 particles) flexible rod-like particles matrices made bead spring chains on the millisecond time scale. The equilibrium morphologies obtained for longer CNTs are good agreement with those proposed by several experimental...

Pluronic based formulations are among the most successful nanomedicines and block-copolymer micelles including drugs that undergoing phase I/II studies as anticancer agents. Using coarse-grained models, molecular dynamics simulations of large-scale systems, modeling interacting with DPPC lipid bilayers, on μs timescale have been performed. Simulations show, in agreement experiments, release chains from micelle to bilayer. This changes size micelle. Moreover, presence drug molecules inside...

In the framework of a recently developed scheme for hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined [J. Chem. Phys. 130, 214106 (2009)], we general formulation calculation instantaneous pressure stress tensor. The expressions have been derived from statistical mechanical definition starting expression free energy functional in SCF theory. An implementation suitable molecular dynamics-self-consistent...

A procedure based on Molecular Dynamics (MD) simulations employing soft potentials derived from self-consistent field (SCF) theory (named MD-SCF) able to generate well-relaxed all-atom structures of polymer melts is proposed. All-atom having structural correlations indistinguishable ones obtained by long MD relaxations have been for poly(methyl methacrylate) (PMMA) and poly(ethylene oxide) (PEO) melts. The proposed leads computational costs mainly related system size rather than the chain...

Viscosity overshoot of entangled polymer melts has been observed under shear flow and uniaxial elongational but never biaxial flow. We confirmed the presence viscosity flows in a mixed system ring linear polymers expressed by coarse-grained molecular dynamics simulations. The was found to be more pronounced weakly melts. Furthermore, threshold strain rate ε̇th distinguishing nonlinear behaviors dependent on chain length as ε̇th(N) ∼ N–1/2, which differs from conventional relationship, N–2,...

An algorithm was developed for self-consistent field theory (SCFT) simulations of loop-containing polymers (LCPs), where the total number independent loops (fundamental cycles in polymer structure) is characterized by "cycle rank." Although various multi-ring and cage-like have been reported, there no explicit SCFT scheme LCPs with multiple loops. LCP cut to open its fundamental form a pseudo-tree-like polymer. Conventional calculations require extra spatial constraints on pseudo-free...