In this paper, we devise cell-based maximum-entropy (max-ent) basis functions that are used in a Galerkin method for the solution of partial differential equations. The motivation behind this work is the construction of ...

Collective variables (CVs) are a fundamental tool to understand molecular flexibility, to compute free energy landscapes, and to enhance sampling in molecular dynamics simulations. However, identifying suitable CVs is ...

Coiled-coils are filamentous proteins that form the basic building block of important force-bearing cellular elements, such as intermediate filaments and myosin motors. In addition to their biological importance, coiled-coil ...

In modeling and numerically implementing a follower pressure in a geometrically nonlinear setting, one needs to compute the volume enclosed by a surface and its variation. For closed surfaces, the volume can be expressed ...

The understanding of the mechanics of atomistic systems greatly benefits from continuum mechanics. One appealing approach aims at deductively constructing continuum theories starting from models of the interatomic interactions. ...

Stable cross sections of multiwalled carbon nanotubes subjected to electron-beam irradiation are investigated in the realm of the continuum mechanics approximation. The self-healing nature of sp2 graphitic sheets implies ...

Under torsion and beyond the buckling point, multi-walled carbon nanotubes (MWCNTs) develop a periodic wave-like rippling morphology. Here, we show that torsional rippling deformations can be accurately described by a ...

An analytic formula is derived for the elastic bending modulus of monolayer graphene based on an empirical potential for solid-state carbon atoms. Two physical origins are identified for the non-vanishing bending stiffness ...

The microscopic stress field provides a unique connection between atomistic simulations and mechanics at the nanoscale. However, its definition remains ambiguous. Rather than a mere theoretical preoccupation, we show that ...

The formulation and finite element implementation of a finite deformation continuum theory for the mechanics of crystalline sheets is described. This theory generalizes standard crystal elasticity to curved monolayer ...