Related papers: Towards coarse-grained elasticity of single-layer …
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
This work assess the reliability of the recently proposed [Phys. Rev. Lett. 127, 233001, 2021] global natural orbital functional (GNOF) in the treatment of the strong electron correlation regime. We first use an H10 benchmark set of four…
We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where…
We poorly understand the macroscopic properties of complex fluids and of amorphous bodies in general. This is mainly due to the interplay between phenomena at different levels and length-scales. In particular, it is not necessarily true…
Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) are emerging as a unique class of 2D electronic materials. However, intrinsically semiconducting 2D c-MOFs with gaps in the Vis-NIR and high charge carrier mobility have been…
A novel interface reconstruction strategy for volume of fluid (VOF) methods is introduced that represents the liquid-gas interface as two planes that co-exist within a single computational cell. In comparison to the piecewise linear…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
We continue our study on variable order Arnold-Falk-Winther elements for 2D elasticity in context of both affine and parametric curvilinear elements. We present an $h$-stability result for affine elements, and an asymptotic stability result…
We provide operator-norm convergence estimates for solutions to a time-dependent equation of fractional elasticity in one spatial dimension, with rapidly oscillating coefficients that represent the material properties of a viscoelastic…
A direct formulation of linear elasticity of cell complexes based on discrete exterior calculus is presented. The primary unknown are displacements, represented by primal vector-valued 0-cochain. Displacement differences and internal forces…
In the present work, a machine learning based constitutive model for electro-mechanically coupled material behavior at finite deformations is proposed. Using different sets of invariants as inputs, an internal energy density is formulated…
Investigation of inhomogeneities has wide applications in different areas of mechanics including the study of composite materials. Here, we analytically study an arbitrarily-shaped isotropic inhomogeneity embedded in a finite-sized…
We study a class of elastic energy functionals for maps between planar domains (among them the so-called squared distance functional) whose critical points (elastic maps) allow a far more complete theory than one would expect from general…
We present a new method for calculating internal forces in DNA structures using coarse-grained models and demonstrate its utility with the oxDNA model. The instantaneous forces on individual nucleotides are explored and related to model…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C:…
LSCF is a promising candidate for the cathode in SOFCs. Understanding the microstructural characteristics is crucial to its application because they predominately determine the performance and durability of the porous cathodes and hence of…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
In this paper, the Combined Finite-Discrete Element Method (FDEM) has been applied to analyze the deformation of anisotropic geomaterials. In the most general case geomaterials are both non-homogeneous and non-isotropic. With the aim of…