Related papers: A Method to Apply Piola-Kirchhoff Stress in Molecu…
Assessing the structural properties of large proteins is important to gain an understanding of their function in, e.g., biological systems or biomedical applications. We propose a method to examine the mechanical properties of proteins…
A system of partial differential equations (PDEs) is derived to compute the full-field stress from an observed kinematic field when the flow rule governing the plastic deformation is unknown. These equations generalize previously proposed…
We propose and explore a new, general-purpose method for the implicit time integration of elastica. Key to our approach is the use of a mixed variational principle. In turn its finite element discretization leads to an efficient alternating…
Bilayer plates are compound materials that exhibit large bending deformations when exposed to environmental changes that lead to different mechanical responses in the involved materials. In this article a new numerical method which is…
Model checking has been proposed as a formal verification approach for analyzing computer-based and cyber-physical systems. The state space explosion problem is the main obstacle for applying this approach for sophisticated systems.…
The simulated tempering (ST) is an important method to deal with systems whose phase spaces are hard to sample ergodically. However, it uses accepting probabilities weights which often demand involving and time consuming calculations. Here…
The class of $\alpha$-stable distributions is widely used in various applications, especially for modelling heavy-tailed data. Although the $\alpha$-stable distributions have been used in practice for many years, new methods for…
The aim of this paper is to investigate the unstable nature of pressure computation focusing on incompressible flow modeling through the projection-based particle methods. A new approach from the original viewpoint of the momentum…
We demonstrate a novel setup for hybrid particle-in-cell simulations designed to isolate the physics of the shock precursor over long time periods for significantly lower computational cost than previous methods. This is achieved using a…
We present an immersed boundary method to simulate the creeping motion of a rigid particle in a fluid described by the Stokes equations discretized thanks to a finite element strategy on unfitted meshes, called Phi-FEM, that uses the…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We consider a fractional order viscoelasticity problem modelled by a power-law type stress relaxation function. This viscoelastic problem is a Volterra integral equation of the second kind with a weakly singular kernel where the convolution…
In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics.…
In this work, we consider pressurized phase-field fracture problems in nearly and fully incompressible materials. To this end, a mixed form for the solid equations is proposed. To enhance the accuracy of the spatial discretization, a…
Due to critical environmental issues there is a pressing need to switch from current refrigeration methods based on compression of greenhouse gases to novel solid-state cooling technologies. Solid-state cooling capitalizes on the thermal…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Acoustoelasticity theory has been widely used to evaluate the residual stress (or prestress), almost all the available ultrasonic stress detection methods are based on the relationship between the magnitude of stress and wave speed, but…
In this work, molecular mechanics simulations were performed using a modified embedded-atom method (MEAM) potential to generate the stress-strain responses of a series of n-alkane molecules from ethane (C$_2$H$_6$) to undecane…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational…