相关论文: Efficient absolute interface energy calculations f…

Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…

Decohesion undergoing large displacements takes place in a wide range of applications. In these problems, interface element formulations for large displacements should be used to accurately deal with coupled material and geometrical…

This study considers a point-to-point wireless link, in which both the transmitter and receiver are equipped with multiple antennas. In addition, two reconfigurable metasurfaces are deployed, one in the immediate vicinity of the transmit…

Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…

Structural optimization has been a crucial component in computational materials research, and structure predictions have relied heavily on this technique in particular. In this study, we introduce a novel method that enhances the efficiency…

We propose a hypothesis that the potential energy surface (PES) of interlayer interaction in diverse 2D materials can be universally described by the first spatial Fourier harmonics. This statement (checked previously for the interactions…

We introduce a new and general continuum thermodynamic framework for the mathematical analysis and computation of adsorption on dynamic interfaces. To the best of our knowledge, there is no formulation available that accounts for the…

We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is…

We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…

Numerical homogenization aims to efficiently and accurately approximate the solution space of an elliptic partial differential operator with arbitrarily rough coefficients in a $d$-dimensional domain. The application of the inverse operator…

At photoelectrosynthetic interfaces, an electrochemical reaction is driven by excited charge-carriers from a semiconducting photoabsorber. Structure and composition of this interface determine both the electronic and electrochemical…

Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…

In this work, we bridge standard adaptive mesh refinement and coarsening on scalable octree background meshes and robust unfitted finite element formulations for the automatic and efficient solution of large-scale nonlinear solid mechanics…

The sensitivity of heterogeneous energetic (HE) materials (propellants, explosives, and pyrotechnics) is critically dependent on their microstructure. Initiation of chemical reactions occurs at hot spots due to energy localization at sites…

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of…

Haptic-assisted virtual assembly and prototyping has seen significant attention over the past two decades. However, in spite of the appealing prospects, its adoption has been slower than expected. We identify the main roadblocks as the…

Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsorbates, and electrolyte. Predicting stable surface structures…

The response of many materials to applied forces and boundary constraints depends upon internal geometric changes at multiple submacroscopic levels. Hierarchical structured deformations provide a mathematical setting for the description of…

This work quantifies the effect of misfit and threading dislocations on the surface energies of PbTe-PbSe interfaces, with the defect structures of the interfaces being obtained from atomistic and multiscale simulations of their…

An understanding of the hydrophobicity of complex heterogeneous molecular assemblies is crucial to characterize and predict interactions between biomolecules. As such, uncovering the subtleties of assembly processes hinges on an accurate…