相关论文: Force Matching and Iterative Boltzmann Inversion C…
In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a…
The properties of soft electronic materials depend on the coupling of electronic and conformational degrees of freedom over a wide range of spatiotemporal scales. Description of such properties requires multiscale approaches capable of, at…
Using angle-resolved photoemission spectroscopy (ARPES) and resonant ARPES, we report evidence of strong anisotropic conduction-f electron mixing (c-f mixing) in CeBi by observing a largely expanded Ce-5d pocket at low temperature, with no…
A new reconstruction method of complex-valued fractional Brownian motion (CV-fBm) field based on Compressive Sampling (CS) is proposed. The decay property of Fourier coefficients magnitude of the fBm signals/ fields indicates that fBms are…
The discovery of two-dimensional (2D) ferroelectrics with switchable out-of-plane polarization such as monolayer $\alpha$-In$_2$Se$_3$ offers a new avenue for ultrathin high-density ferroelectric-based nanoelectronics such as ferroelectric…
This paper concludes a three-part effort aimed at developing a consistent and unified framework for the phase-field modeling of cohesive fracture. Building on the theoretical foundations established in the first two parts, which included a…
In this paper, we examine how to build coarse-grain transport models consistently from the kinetic to fluid regimes. The internal energy of the gas particles is described through a state-to-state approach. A kinetic equation allows us to…
The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility,…
We combine theory and experiments to explore the kinematics and actuation of intrinsically curved folds (ICFs) in otherwise developable shells. Unlike origami folds, ICFs are not bending isometries of flat sheets, but arise via…
Understanding the representational power of Restricted Boltzmann Machines (RBMs) with multiple layers is an ill-understood problem and is an area of active research. Motivated from the approach of \emph{Inherent Structure formalism}…
Accurately estimating friction coefficients between arbitrary material pairs is critical for robotics, digital fabrication, and physics-based simulation, but exhaustive pairwise testing scales quadratically with the number of materials. We…
Machine-learned force fields have generated significant interest in recent years as a tool for molecular dynamics (MD) simulations, with the aim of developing accurate and efficient models that can replace classical interatomic potentials.…
Granular chain packings exhibit a striking emergent strain-stiffening behavior despite the individual looseness of the constitutive chains. Using indentation experiments on such assemblies, we measure an exponential increase in the…
Gravity-induced non-Gaussianity can provide important clues to Modified Gravity (MG) Theories. Several recent studies have suggested using the {\it Integrated Bispectrum} (IB) as a probe for squeezed configuration of bispectrum. Extending…
We compare three model-free numerical methods for inverting structural data to obtain interaction potentials, namely iterative Boltzmann inversion (IBI), test-particle insertion (TPI), and a machine-learning (ML) approach called ActiveNet.…
In this paper, we study a new class of zipper fractal interpolation functions (ZFIFs) constructed using a zipper hidden variable iterated function system (ZHVIFS). ZFIFs have more diverse shape than usual fractal interpolation functions,…
Porous polymeric covalent organic frameworks (COFs) have been under intense synthetic investigation with over 100 unique structural motifs known. In order to realize the true potential of these materials, converting the powders into thin…
In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The…
Metal-organic frameworks (MOFs) are crystalline materials consisting of metal centers and organic linkers forming open and porous structures. They have been extensively studied due to various possible applications exploiting their large…