Related papers: SITH: A Quantum-Chemical Framework for Predicting …
For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such kind of problems, we develop a general solution…
A moving mesh finite element method is studied for the numerical solution of a phase-field model for brittle fracture. The moving mesh partial differential equation approach is employed to dynamically track crack propagation. Meanwhile, the…
This study is concerned with modeling detrimental deformations of the binder phase within lithium-ion batteries that occur during cell assembly and usage. A two-dimensional poroviscoelastic model for the mechanical behavior of porous…
Chain molecules play important roles in industry and in living cells. Our focus here is on distinct ways of modeling the stiffness inherent in a chain molecule. We consider three types of stiffnesses -- one yielding an energy penalty for…
This work introduces a methodology for the statistical mechanical analysis of polymeric chains under tension controlled by optical or magnetic tweezers at thermal equilibrium with an embedding fluid medium. The response of single bonds…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physically meaningful components. Here, we…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…
In this work, molecular mechanics simulations were performed using a modified embedded-atom method (MEAM) potential to generate the stress-strain responses of a series of n-alkane molecules from ethane (C$_2$H$_6$) to undecane…
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…
When injected through a contraction, high molecular weight polymer solutions exhibit a sharp increase of apparent viscosity which originates from stretching polymer chains above a critical extension rate. This chain stretching can also…
The interaction of polymers with small-scale velocity gradients can trigger a coil-stretch transition in the polymers. We analyze this transition within a direct numerical simulation of shear turbulence with an Oldroyd-B model for the…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
Shear thickening denotes the reversible increase in viscosity of a suspension of rigid particles under external shear. This ubiquitous phenomenon has been documented in a broad variety of multiphase particulate systems, while its…
We combine molecular dynamics simulations of deformations at the submicron scale with a continuum fracture mechanics calculation for the onset of crack propagation to predict the macroscopic fracture toughness of amorphous glassy polymers.…
Using a multi-phase field model, we examine how particle deformability, which is a proxy for cell stiffness, affects motility induced phase separation (MIPS). We show that purely repulsive deformable, i.e., squishy, cells phase separate…
A set of oxide and chalcogenide tetrahedral glasses are investigated using molecular dynamics simulations. It is shown that unlike stoichiometric selenides such as GeSe$_2$ and SiSe$_2$, germania and silica display large standard deviations…
We apply the computational methodology of phase retrieval to the problem of folding heteropolymers. The ground state fold of the polymer is defined by the intersection of two sets in the configuration space of its constituent monomers: a…
The paper presents a short overview of the theoretical, numerical and experimental works on the critical behavior of a dilute polymer solution of long-flexible polymer chains confined in semi-infinite space restricted by a surface or in a…
Previous research focused on two different mechanisms of microstructure stabilization in alloys: thermodynamic stabilization by reducing the grain boundary (GB) free energy and kinetic stabilization by suppressing the GB mobility by solute…