Related papers: Multimer Embedding for Molecular Crystals Utilizin…
Herein, we discuss the conditions for excitation of symmetry-protected toroidal dipole modes in all-dielectric metasurfaces composed of trimer or twin-trimer clusters of dielectric disks. Such metasurfaces permit enhanced light-matter…
In this work, we explore the dynamics of active entangled chains using molecular dynamics simulations of a modified Kremer-Grest model. The active chains are diluted in a mesh of very long passive linear chains, to avoid constraint release…
We generalize a recently investigated lattice model of semiflexible polymers formed under equilibrium polymerization in a solution and conduct a comprehensive investigation of its melting properties. The model is characterized by six…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
The constant interplay and information exchange between cells and their micro-environment are essential to their survival and ability to execute biological functions. To date, a few leading technologies such as traction force microscopy,…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We present validation and results from a simulation of the Fermilab Tevatron including multiple beam dynamics effects. The essential features of the simulation include a fully 3D strong-strong beam-beam particle-in-cell Poisson solver,…
The quest for experimental platforms that allow for the exploration, and even control, of the interplay of low dimensionality and frustration is a fundamental challenge in several fields of quantum many-body physics, such as quantum…
Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
Discrete mesoscale network models, in which explicitly modeled polymer chains are replaced by implicit pairwise potentials, are capable of predicting the macroscale mechanical response of polymeric materials such as elastomers and gels,…
Molecular collisions can be studied at very low relative kinetic energies, in the milliKelvin range, by merging codirectional beams with much higher translational energies, extending even to the kiloKelvin range, provided that the beam…
The combination of Finite Element Method (FEM) simulation and experimental photo-elasticity provides both qualitative and quantitative information about the stress field in a polymer composite and particularly along the fibre-matrix…
Liquid crystals establish a nearly unique combination of thermodynamic, hydrodynamic, and topological behavior. This poses a challenge to their theoretical understanding and modeling. The arena where these effects come together is the…
This paper is motivated by the fact that many systems need to be maintained continually while the underlying costs change over time. The challenge is to continually maintain near-optimal solutions to the underlying optimization problems,…
Stacking two atomic crystals with a twist between their crystal axes produces moir\'e potentials that modify the electronic properties. Here we show that double moir\'e potentials generated by superposing three atomic crystals create a new…
In the cell, protein complexes form relying on specific interactions between their monomers. Excluded volume effects due to molecular crowding would lead to correlations between molecules even without specific interactions. What is the…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…
Using coarse-grained molecular dynamics simulations and a united-monomer model of PE, single well-aligned multi-lamella PE crystals grown in previous work [ACS Macro Letters 12, 808 (2023)] are deformed uniaxially to mimic tensile testing.…