Related papers: Physical chemistry of charged interfaces: Multisca…
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
Multiscale modeling of material properties has emerged as one of the grand challenges in material science and engineering. We provide a comprehensive, though not exhaustive, overview of the current status of multiscale simulations of…
Many problems in physics, material sciences, chemistry and biology can be abstractly formulated as a system that navigates over a complex energy landscape of high or infinite dimensions. Well-known examples include phase transitions of…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Polymer materials have the characteristic feature that they are multiscale systems by definition. Already the description of a single molecules involves a multitude of different scales, and cooperative processes in polymer assemblies are…
With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
The surface charge of a water interface determines many fundamental processes in physical chemistry and interface science, and it has been intensively studied for over a hundred years. We summarize experimental methods to characterize the…
The work reviews on a general level various modified Poisson-Boltzmann equations and demonstrates their use on the specific system of charged particles at an interface. This system is special, first, because it exhibits the long-range…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
The macroscopic properties of materials that we observe and exploit in engineering application result from complex interactions between physics at multiple length and time scales: electronic, atomistic, defects, domains etc. Multiscale…
Mineral precipitation and dissolution processes in a porous medium can alter the structure of the medium at the scale of pores. Such changes make numerical simulations a challenging task as the geometry of the pores changes in time in an…
The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, where traditional partial differential equations fail to capture effects caused by long-range forces at the…
Having in mind as target audience beginner researchers working in the field of cultural heritage, we present succinctly the concept of two-scale modeling of reaction-diffusion problems as it fits to scenarios where the action of the…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…