Related papers: Unified Framework for Dislocation-Based Defect Ene…
This paper proposes a compositional modeling framework for the optimal energy management of a district network. The focus is on cooling of buildings, which can possibly share resources to the purpose of reducing maintenance costs and using…
It is shown that to leading order the collisional energy loss of an energetic parton in the hot quark gluon plasma reads $dE/dx \sim \alpha(m_D^2)T^2$, where the scale of the coupling is determined by the (parametrically soft) Debye…
The present work is a proof of concept of the capabilities of paralellization in the calculation of metamaterials in a non-linear regime. In this work we subdivided the bulk material into subregions where the mechanical properties are…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…
An alternative approach to symmetry restoration within Energy Density Functional, the Symmetry-Conserving EDF is discussed. In this approach, the energy is directly written in terms of the degrees of freedom encoded in the one-, two-...…
A numerical model able to simulate the grain breakage with the discrete element method, using the "Non-Smooth Contact Dynamics" is presented. The model reproduces 3D grains having complex shapes and is tested in single grain and in…
A general theoretical framework is developed using free energy functional methods to understand the effects of heterogeneity in the folding of a well-designed protein. Native energetic heterogeneity arising from non-uniformity in native…
We describe an energy-enstrophy conserving discretisation for the rotating shallow water equations with slip boundary conditions. This relaxes the assumption of boundary-free domains (periodic solutions or the surface of a sphere, for…
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…
A simple flux reconstruction for finite element solutions of reaction-diffusion problems is shown to yield fully computable upper bounds on the energy norm of error in an approximation of singularly perturbed reaction-diffusion problem. The…
Ambiguities in the definition of stored energy within distributed or radiating electromagnetic systems motivate the discussion of the well-defined concept of recoverable energy. This concept is commonly overlooked by the community and the…
In this paper we consider a sample of a linearly elastic heterogeneous composite in elastodynamic equilibrium and present universal theorems which provide lower bounds for the total elastic strain energy plus the kinetic energy, and the…
The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…
We develop a unified Cartan geometric framework where dislocations and disclinations correspond to torsion and curvature of the material coframe connection, respectively, and phase defects emerge as U(1) vortices. This single action…
We present a new, mathematically rigorous, method suitable for bound state and scattering processes calculations for various three atomic or molecular systems where the underlying forces are of a hard-core nature. We employed this method to…
Recent developments in decomposition methods for multi-stage stochastic programming with block separable recourse enable the solution to large-scale stochastic programs with multi-timescale uncertainty. Multi-timescale uncertainty is…
We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…
Distributed energy resources (DER) provide significant value for renewable energy integration in modern power grids. However, unlocking this value requires complex design and coordination. This paper focuses on the emerging {\em transactive…
A formula to calculate the quantum fluctuations of energy in small subsystems of a hot and relativistic gas is derived. We find an increase in fluctuations for subsystems of small sizes, but we agrees with the energy fluctuations in the…