相关论文: Supramolecule Structure for Amphiphilic Molecule b…

In a previous study, dissipative particle dynamics simulation was used to qualitatively clarify the phase diagram of the amphiphilic molecule hexaethylene glycol dodecyl ether (C12E6). In the present study, the hydrophilicity dependence of…

In a previous study (Comp. Phys. Com.(2005) Vol.169, 139-143), we clarified the dependence of the phase structure on the hydrophilicity of an amphiphilic molecule by varying the interaction potential between the hydrophilic molecule and…

Amphiphilic block copolymer solutions form various micellar structures including micelles and vesicles. We applied the density functional theory for block copolymers which we have proposed to amphiphilic block copolymer systems. The 3…

The dissipative particle dynamics (DPD) simulation method has been shown to be a promising tool to study self-assembly of soft matter systems. In particular, it has been used to study block copolymer (BCP) self-assembly. However, previous…

Amphiphiles are molecules which have both hydrophilic and hydrophobic parts. In water- and/or oil-like solvent, they self-assemble into extended sheet-like structures due to the hydrophobic effect. The free energy of an amphiphilic system…

We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…

We report the first results of our three-dimensional, mesoscopic, amphiphilic lattice-Boltzmann model, which has been used to simulate the dynamics of self-assembly of ordered cubic and lamellar phases in binary water-surfactant systems.…

We perform off-lattice, canonical ensemble molecular dynamics simulations of the self-assembly of long segmented copolymers consisting of alternating, tunably attractive and hydrophobic {\em binder} domains, connected by hydrophilic {\em…

Using atomistic molecular dynamics simulations we study solid and liquid crystalline columnar discotic phases formed by alkyl-substituted hexabenzocoronene mesogens. Correlations between the molecular structure, packing, and dynamical…

Cell plasma membranes display a dramatically rich structural complexity characterized by functional sub-wavelength domains with specific lipid and protein composition. Under favorable experimental conditions, patterned morphologies can also…

Computer simulations of coarse-grained molecular models for amphiphilic systems can provide insight into the the structure of amphiphiles at interfaces. They can help to identify the factors that determine the phase behavior, and they can…

Much work has been devoted to analysing thermodynamic models for solid dispersions with a view to identifying regions in the phase diagram where amorphous phase separation or drug recrystallization can occur. However, detailed partial…

The Leibler theory [L. Leibler, Macromolecules, v.13, 1602 (1980)] for microphase separation in AB block copolymer melts is generalized for systems with arbitrary topology of molecules. A diagrammatic technique for calculation of the…

The self-assembly of monoacyl lipids in solution is studied employing a model in which the lipid's hydrocarbon tail is described within the Rotational Isomeric State framework and is attached to a simple hydrophilic head. Mean-field theory…

In this paper we introduce a mesoscale continuum model for membranes made of two different types of amphiphilic lipids. The model extends work by Peletier and the second author [Arch. Ration. Mech. Anal. 193, 2009] for the one-phase case.…

We investigate thermal fluctuations in a smectic A phase of an amphiphile-solvent mixture with molecular dynamics simulations. We use an idealized model system, where solvent particles are represented by simple beads, and amphiphiles by…

Morphological transformations of amphiphilic AB diblock copolymers in mixtures of a common solvent (S1) and a selective solvent (S2) for the B block are studied using the simulated annealing method. We focus on the morphological…

The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization of the component particles in this shell is similar to the capsomer proteins forming the…

Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…

We present an extensive computer simulation study of structure formation in amphiphilic block copolymer solutions after a quench from a homogeneous state. By using a mesoscopic field-based simulation method, we are able to access time…