arXiv subjects

Toshihiro Kawakatsu

Publications and source records attributed to Toshihiro Kawakatsu.

26 records · Page 2Linked to original sources

arXiv2011

Molecular Monte Carlo simulation method of systems connected to three reservoirs

In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly devised method, molecular Monte Carlo simulation of systems connected to three reservoirs: chemical potential, pressure, and temperature. Gibbs-Duhem equation thermodynamically limits the number of reservoirs to 2 for single component systems. However, in conventional simulations utilizing 2 or fewer reservoirs, the system tends to be trapped in metastable states. Even if the system is allowed to escape from such metastable states in conventional simulations, the fixed system size and/or the fixed number of particles result in creation of defects in ordered structures. This situation breaks global anisotropy of ordered structures and forces the periodicity of the structure to be commensurate to the system size. Here we connect the such three reservoirs to overcome these difficulties. A method of adjusting the three reservoirs and obtaining thermodynamically stable states is also designed, based on Gibbs-Duhem equation. Unlike the other conventional simulation techniques utilizing no more than 2 reservoirs, our method allows the system itself to simultaneously tune the system size and the number of particles to periodicity and anisotropy of ordered structures. Our method requires fewer efforts for preliminary simulations prior to production runs, compared with the other advanced simulation techniques such as multicanonical method. A free energy measurement method, suitable for the system with the three reservoirs, is also discussed, based on Euler equation of thermodynamics. This measurement method needs fewer computational efforts than other free energy measurement methods do.

physics.comp-ph↗

arXiv2011

Simulation of Equilibrated States via Molecular Monte Carlo Method of Systems Connected to 3 Reservoirs

Metastable structures in macromolecular and colloidal systems are non-equilibrium states that often have long lifetimes and cause difficulties in simulating equilibrium. In order to escape from the long-lived metastable states, we propose a newly devised method, molecular Monte-Carlo simulation of systems connected to 3 reservoirs: chemical potential $μ$, pressure $P$, and temperature $T$. One of these reservoirs is adjusted for the thermodynamic equilibrium condition according to Gibbs-Duhem equation, so that this adjusted 3rd reservoir does not thermodynamically affect phases and states. Additional degrees of freedom, i.e. system volume $V$ and the number of particles $N$, reduce kinetic barriers of non-equilibrium states and facilitate quick equilibration. We show globally-anisotropic defect-free ordered structures, e.g. string-like colloidal assembly, are obtained via our method.

cond-mat.soft↗

arXiv2010

Deformation of Equilibrium Shape of a Vesicle Induced by Injected Flexible Polymers

Using field theoretic approach, we study equilibrium shape deformation of a vesicle induced by the presence of enclosed flexible polymers, which is a simple model of drug delivery system or endocytosis. To evaluate the total free energy of this system, it is necessary to calculate the bending elastic energy of the membrane, the conformation entropy of the polymers and their interactions. For this purpose, we combine phase field theory for the membrane and self-consistent field theory for the polymers. Simulations on this coupled model system for axiosymmetric shapes show a shape deformation of the vesicle induced by introducing polymers into it. We examined the dependence of the stability of the vesicle shape on the chain length of the polymers and the packing ratio of the vesicle. We present a simple model calculation that shows the relative stability of the prolate shape compared to the oblate shape.

cond-mat.soft↗

arXiv2008

Thermodynamic potential of a mechanical constitutive model for two-phase band flow

Starting from a simple mechanical constitutive model (the non-local diffusive Johnson-Segalman model; DJS model), we provide a rigorous theoretical explanation as to why a unique value of the stress plateau of a highly sheared viscoelastic fluid is stably realized. The present analysis is based on a reduction theory of the degrees of freedom of the model equation in the neighborhood of a critical point, which leads to a time-evolution equation that is equivalent to those for first-order phase transitions.

cond-mat.soft↗

arXiv2008

A coarse grained model of polymer networks focusing on the intermediate length scales

We propose a coarse-grained model for polymer chains and polymer networks based on the meso-scale dynamics. The model takes the internal degrees of freedom of the constituent polymer chains into account using memory functions and colored noises. We apply our model to dilute polymer solutions and polymer networks. A numerical simulation on a dilute polymer solution demonstrates the validity of the assumptions on the dynamics of our model. By applying this model to polymer networks, we find a transition in the dynamical behavior from an isolated chain state to a network state.

cond-mat.soft↗

arXiv2006

Hybrid Dynamic Density Functional Theory for Polymer Melts and Blends

We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent field (SCF) theory and a time-dependent Ginzburg-Landau type theory with the random phase approximation (GRPA). The SCF theory is known to be accurate in evaluating the free energy of the polymer systems in both weak and strong segregation regions although it has a disadvantage of the requirement of a considerable amount of computational cost. On the other hand, the GRPA theory has an advantage of much smaller amount of required computational cost than the SCF theory while its applicability is limited to the weak segregation region. To make the accuracy of the SCF theory and the high-performance of the GRPA theory compatible, we adjust the chemical potential of the GRPA theory by using the SCF theory every constant time steps in the dynamic simulations. The performance of the GRPA and the hybrid theories is tested by using several systems composed of an A/B homopolymer, an AB diblock copolymer, or an ABC triblock copolymer. Using the hybrid theory, we succeeded in reproducing the metastable complex phase-separated domain structures of an ABC triblock copolymer observed by experiments.

cond-mat.soft↗

arXiv2005

Monte-Carlo simulation of string-like colloidal assembly

We study structural phase transition of polymer-grafted colloidal particles by Monte Carlo simulations on hard spherical particles. The interaction potential, which has a weak repulsive step outside the hard core, was validated with use of the self-consistent field calculations. With this potential, canonical Monte Carlo simulations have been carried out in two and three dimensions using the Metropolis algorithm. At low temperature and high density, we find that the particles start to self-assemble and finally align in strings. By analyzing the cluster size distribution and string length distribution, we construct a phase diagram and find that this string-like assembly is related to the percolation phenomena. The average string length diverges in the region where the melting transition line and the percolation transition line cross, which is similar to Ising spin systems where the percolation transition line and the order-disorder line meet on the critical point.

cond-mat.soft↗

arXiv1999

Application of Monte Carlo Method to Phase Separation Dynamics of Complex Systems

We report the application of the Monte Carlo simulation to phase separation dynamics. First, we deal with the phase separation under shear flow. The thermal effect on the phase separation is discussed, and the anisotropic growth exponents in the late stage are estimated. Next, we study the effect of surfactants on the three-component solvents. We obtain the mixture of macrophase separation and microphase separation, and investigate the dynamics of both phase separations.

cond-mat.stat-mech↗