Related papers: Multi-component chemo-mechanics based on transport…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
This article deals with a viscoplastic material model of overstress type. The model is based on a multiplicative decomposition of the deformation gradient into elastic and inelastic part. An additional multiplicative decomposition of…
Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properties for a specific application. In particular,…
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…
Systems biology and whole-cell modelling are demanding increasingly comprehensive mathematical models of cellular biochemistry. These models require the development of simplified models of specific processes which capture essential…
Mixed finite element methods are considered for a ferrofluid flow model with magnetization paralleled to the magnetic field. The ferrofluid model is a coupled system of the Maxwell equations and the incompressible Navier-Stokes equations.…
We construct and analyze unfolded off-shell systems for chiral and vector supermultiplets using multispinor formalism and external currents. We find that auxiliary variables of multispinor formalism allow for the interesting reorganization…
A multiscale (micro-to-macro) analysis is proposed for the prediction of the finite strain behavior of composites with hyperelastic constituents and embedded localized damage. The composites are assumed to possess periodic microstructure…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
The quasistatic rate-independent damage combined with linearized plasticity with hardening at small strains is investigated. The fractional-step time discretisation is devised with the purpose to obtain a numerically efficient scheme…
We present a detailed numerical study of multi-component colloidal gels interacting sterically and obtained by arrested phase separation. Under deformation, we found that the interplay between the different intertwined networks is key.…
The filtration membranes are often elaborated through a phase separation process where a polymer rich phase and a polymer poor phase spontaneously form through spinodal decomposition. One process that is still not well understood from a…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
A state coupling between the hydrostatic (volumetric) and deviatoric parts of the free energy is introduced in a damage mechanics model relevant for the quasi-brittle materials. It is shown that it describes the large dilatancy of concrete…
In this paper a generalization of the Cahn-Hilliard theory of binary liquids is presented for multi-component incompressible liquid mixtures. First, a thermodynamically consistent convection-diffusion type dynamics is derived on the basis…
We study the fully mixed formulation of the Biot equations, which is characterized by a symmetric coupling between flow and deformation. This structure enables the use of stable mixed finite elements for each subproblem without a strong…
This work presents a self-contained continuum formulation for coupled chemical, mechanical and thermal contact interactions. The formulation is very general and hence admits arbitrary geometry, deformation and material behavior. All model…
A mass-conservative high-order unfitted finite element method for convection-diffusion equations in evolving domains is proposed. The space-time method presented in [P. Hansbo, M. G. Larson, S. Zahedi, Comput. Methods Appl. Mech. Engrg. 307…
We propose a new driving scheme, when different parts of a system are driven with different, generally incommensurate, frequencies. Such driving provides a flexible handle to control various properties of the system and to obtain new types…