Related papers: Modelling spatial constraints and scaling effects …
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions…
Understanding the (de)mixing behavior of multicomponent lipid bilayers is an important step towards unraveling the nature of spatial composition heterogeneities in cellular membranes and their role in biological function. We use…
Unlike fluids at thermal equilibrium, biomolecular mixtures in living systems can sustain nonequilibrium steady states, in which active processes modify the conformational states of the constituent molecules. Despite qualitative…
Whereas entropy can induce phase behavior that is as rich as seen in energetic systems, microphase separation remains a very rare phenomenon in entropic systems. In this paper, we present a density functional approach to study the…
Globular proteins as well as recently synthesized colloids engineered with differently charged surface regions have in common a reduced bonding valence and a complex interaction pattern dominated by like-charge attraction and…
In principle, the probability of configurations, determined by the system's partition function or wave function, encapsulates essential information about phases and phase transitions. Despite the exponentially large configuration space, we…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
Phase separation plays an role in determining the self-assembly of biological and soft-matter systems. In biological systems, liquid-liquid phase separation inside a cell leads to the formation of various macromolecular aggregates. The…
Differences in activities in colloidal particles are sufficient to drive phase separation between active and passive (or less active) particles, even if they have only excluded volume interactions. In this paper, we study the phase…
The aim of this paper is to discuss the mathematical modeling of Brownian active particle systems, a recently popular paradigmatic system for self-propelled particles. We present four microscopic models with different types of repulsive…
Liquid liquid phase separation (LLPS) of proteins is an intracellular process that is widely used by cells for many purposes. In living cells (in vivo), LLPS occurs in complex and crowded environments. Amino acids (AAs) are vital components…
We report a preliminary numerical study by kinetic Monte Carlo simulation of the dynamics of phase separation following a quench from high to low temperature in a system with a single, conserved, scalar order parameter (a kinetic Ising…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
We study the dynamics of the quantum phase distribution associated with the reduced density matrix of a system for a number of situations of practical importance, as the system evolves under the influence of its environment, interacting via…
We study diffusion-reaction processes on periodic square planar lattices and simple cubic (sc) lattices. Considered first is a single diffusing reactant undergoing an irreversible reaction upon first encounter with a stationary co-reactant…
Physical mechanisms of phase separation in living systems can play key physiological roles and have recently been the focus of intensive studies. The strongly heterogeneous and disordered nature of such phenomena in the biological domain…
New insights into phase separation in colloidal suspensions are provided via a new dynamical theory based on the Polydisperse Lattice-Gas model. The model gives a simplified description of polydisperse colloids, incorporating a hard-core…
Microscopic models of reaction-diffusion processes on the cell membrane can link local spatiotemporal effects to macroscopic self-organized patterns often observed on the membrane. Simulation schemes based on the microscopic lattice method…
In this work we developed a RAFT polymerization model taking into account the main reactions of the experimental RAFT process and implemented that model in dissipative particle dynamics (DPD). With a help of a kinetic model based on the…
Motivated by recent experimental and theoretical work on the control of phase separation by (electro-)autocatalytic reactions, we analyze pattern formation in externally driven phase separating systems described by a generalization of the…