Related papers: Effective Soft-Core Potentials and Mesoscopic Simu…
We discuss the Lattice Boltzmann-Particle Dynamics (LBPD) multiscale paradigm for the simulation of complex states of flowing matter at the interface between Physics, Chemistry and Biology. In particular, we describe current large-scale…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…
We systematically studied the validity and transferability of effective, coarse-grained, pair potentials in ultrasoft colloidal systems. We focused on amphiphilic dendrimers, macromolecules which can aggregate into clusters of overlapping…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
Simulations of colloidal suspensions consisting of mesoscopic particles and smaller species such as ions or depletants are computationally challenging as different length and time scales are involved. Here, we introduce a machine learning…
Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and therefore the use of all-atom simulation may be irrelevant. This…
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…
We have developed an algorithm coupling mesoscopic simulations on different levels in a hierarchy of Cartesian meshes. Based on the multiscale nature of the chemical reactions, some molecules in the system will live on a fine-grained mesh,…
Properties of 1,4-\textit{trans} poly (isoprene) at ambient conditions are determined by simulations on two length scales based on two different models: a full-atomistic and a mesoscopic one. The models are linked via a mapping scheme such…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
Soft materials, such as colloidal suspensions, polymer solutions, and biological systems, are typically multicomponent mixtures of macromolecules and simpler components (e.g., microions, monomers, solvent) that can assemble into complex…
The evolution of the contact zone between pure surfactant and solvent has been studied by mesoscale simulation. It is found that mesophase formation becomes diffusion controlled and follows the equilibrium phase diagram adiabatically almost…
The non-equilibrium structural and dynamical properties of flexible polymers confined in a square microchannel and exposed to a Poiseuille flow are investigated by mesoscale simulations. The chain length and the flow strength are…
The present paper is comprised of two parts. First, we give a brief survey of the theoretical framework for microscopic nuclear structure calculations starting from a free nucleon-nucleon potential. Then, we present some selected results of…
We perform numerical simulations of purely repulsive soft colloidal particles interacting via a generalized elastic potential and constrained to a two-dimensional plane and to the surface of a spherical shell. For the planar case, we…