Related papers: A Method to Apply Piola-Kirchhoff Stress in Molecu…
Material strength is a classical concept with renewed importance in fracture mechanics, particularly in crack nucleation in brittle solids. We formulate material strength in finite elasticity and examine its geometric, constitutive, and…
In this Chapter we review our works on force fields for molecular simulations of protein systems. We first discuss the functional forms of the force fields and present some extensions of the conventional ones. We then present various…
We present a stable finite element method for incompressible nonlinear elasticity based on a four-field mixed formulation involving the displacement, displacement gradient, first Piola--Kirchhoff stress and pressure. Unlike existing…
We introduce a new discretization of a mixed formulation of the incompressible Stokes equations that includes symmetric viscous stresses. The method is built upon a mass conserving mixed formulation that we recently studied. The improvement…
Accurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, we present a machine learning directed, multiobjective…
Considering increasing distributed energy resources and responsive loads in smart grid, this paper proposes a stochastic simulation approach for stability analysis of a power system having stochastic loads. The proposed approach solves a…
The study is devoted to the geometrically nonlinear simulation of fiber-reinforced composite structures. The applicability of the multiplicative approach to the simulation of viscoelastic properties of a composite material is assessed,…
The behavior of $\alpha$-quartz under hydrostatic and non-hydrostatic high-pressure conditions has been investigated in Molecular Dynamics simulations of silica in order to clarify the role of non-hydrostatic stresses in the amorphization…
Two methods are proposed to evaluate the second-order elastic constants of quantum mechanically treated solids. One method is based on path-integral simulations in the (NVT) ensemble using an estimator for elastic constants. The other…
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…
We propose some new mixed finite element methods for the time dependent stochastic Stokes equations with multiplicative noise, which use the Helmholtz decomposition of the driving multiplicative noise. It is known [16] that the pressure…
The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
Recently we proposed a new constant-pressure molecular dynamics method for finite systems. In this paper, we discuss the current understanding of this method and its technique details. We also review the recent theoretical advances of…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…
The extension of piezoresistance coefficient extraction method was proposed, for protection from errors in estimation of the thickness of the test structure membrane. This new approach requires finding models of elements of matrix of…
Much of the progress achieved in understanding plasticity and failure in amorphous solids had been achieved using experiments and simulations in which the materials were loaded using strain control. There is paucity of results under stress…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…