Related papers: Thermodynamically Consistent Coarse-graining: from…
The coarse-graining of amorphous plasticity from the atomistic to the mesoscopic scale is studied in the framework of a simple scalar elasto-plastic model. Building on recent results obtained on the atomistic scale, we discuss the interest…
Two temperature induced phase separation(2-TIPS) is a phenomenon observed in mixtures of active and passive particles modeled by scalar activity where the temperature of the particle is proportional to its activity. The binary mixture of…
High-dimensional recordings of dynamical processes are often characterized by a much smaller set of effective variables, evolving on low-dimensional manifolds. Identifying these latent dynamics requires solving two intertwined problems:…
Coarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations, often performed with Hamiltonian mechanics,…
We consider an active Ising model in which spins both diffuse and align on lattice in one and two dimensions. The diffusion is biased so that plus or minus spins hop preferably to the left or to the right, which generates a flocking…
A persistent challenge in predictive molecular modeling of thermoset polymers is to capture the effects of chemical composition and degree of crosslinking (DC) on dynamical and mechanical properties with high computational efficiency. We…
We present few ordering mechanisms in block copolymer melts in the coarse-graining approach. For chemically homogeneous or modulated confining surfaces, the surface ordering is investigated above and below the order-disorder temperature. In…
The construction of coarse-grained descriptions of a system's kinetics is well established in biophysics. One prominent example is Markov state models in protein folding dynamics. In this paper, we develop a coarse-grained, discrete state…
Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…
We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where…
We present a new exact method to numerically compute the thermodynamical properties of an interacting Bose gas in the canonical ensemble. As in our previous paper (Phys. Rev. A, 63 023606 (2001)), we write the density operator $\rho$ as an…
Phase separation and coarsening is a phenomenon commonly seen in binary physical and chemical systems that occur in nature. Often times, thermal fluctuations, modeled as stochastic noise, are present in the system and the phase segregation…
Using a Ginzburg-Landau model, we study the phase transition behavior of compressible Ising systems at constant volume by varying the temperature $T$ and the applied magnetic field $h$. We show that two phases can coexist macroscopically in…
An important question in the field of active matter is whether or not it is possible to predict the phase behavior of these systems. Here, we study the phase coexistence of binary mixtures of torque-free active Brownian particles, for both…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
A simulation model is presented, comprising elastic spheres with a short range attraction. Besides conservative forces, radial- and shear friction, and radial noise are added. The model can be used to simulate colloids, granular solids and…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
We investigate nonequilibrium steady-state dynamics in both continuous- and discrete-state stochastic processes. Our analysis focuses on planar diffusion dynamics and their coarse-grained approximations by discrete-state Markov chains.…
Entropy production plays a fundamental role in the study of non-equilibrium systems by offering a quantitative handle on the degree of time-reversal symmetry breaking. It depends crucially on the degree of freedom considered as well as on…
The dynamics of systems subjected to noise is called Markovian in the absence of memory effects, i.e. when its immediate future only depends on its present. Time correlations in the noise source may generate non-Markovian effects that,…