Related papers: Predicting Magnetic Janus Particle Assembly with D…
The issue of the stability of Pickering emulsions is tackled at a mesoscopic level using dissipative particle dynamics simulations within the Adiabatic Biased Molecular Dynamics framework. We consider the early stage of the coalescence…
In the following, we discuss nonlinear simulations of nonlinear dynamical systems, which are applied in technical and biological models. We deal with different ideas to overcome the treatment of the nonlinearities and discuss a novel…
Structural defects within amorphous packings of symmetric particles can be characterized using a machine learning approach that incorporates structure functions of radial distances and angular arrangement. This yields a scalar field,…
JUNO is designed to determine the neutrino mass ordering with an energy resolution of 3% at 1 MeV. In the real detector, however, deformations of the central stainless-steel structure during installation lead to deviations of the…
In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This…
Conformational ensembles of protein structures are immensely important both for understanding protein function and drug discovery in novel modalities such as cryptic pockets. Current techniques for sampling ensembles such as molecular…
Usage, manipulation, transport, delivery, and mixing of granular or particulate media, comprised of spherical or polyhedral particles, is commonly encountered in industrial sectors of construction (cement and rock fragments), pharmaceutics…
In this paper, a novel uncertain fractional-orders and parameters' inversion mechanism via the differential evolution algorithms (DE) with a general mathematical model is proposed for non-commensurate and hyper fractional chaotic systems.…
The molecular component of the Galaxy is comprised of turbulent, magnetized clouds, many of which are self-gravitating and form stars. To understand how these clouds' evolution may depend on their level of turbulence, mean magnetization,…
Differential Evolution (DE) is one of the most successful and powerful evolutionary algorithms for global optimization problem. The most important operator in this algorithm is mutation operator which parents are selected randomly to…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
Soft, disordered, micro-structured materials are ubiquitous in nature and industry, and are different from ordinary fluids or solids, with unusual, interesting static and flow properties. The transition from fluid to solid -at the so-called…
We perform Brownian Dynamics (BD) simulations to explore the self-assembly of a two-dimensional model system of triblock Janus colloids as an example of "patchy" colloids forming complex structures. Previous experiments and simulation…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
Microbiomes not only underpin Earth's biogeochemical cycles but also play crucial roles in both engineered and natural ecosystems, such as the soil, wastewater treatment, and the human gut. However, microbiome engineering faces significant…
We present an algorithm which is designed to allow the efficient identification and preliminary dynamical analysis of thousands of structures and substructures in large N-body simulations. First we utilise a refined density gradient system…
Phase separation in binary mixtures in the presence of Janus particles has been studied in terms of a Cahn-Hilliard model coupled to the Langevin equations describing the particle dynamics. We demonstrate that the phase separation process…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
We study the surface growth generated by the random deposition of particles of different sizes. A model is proposed where the particles are aggregated on an initially flat surface, giving rise to a rough interface and a porous bulk. By…