Related papers: Peridynamic Model for Single-Layer Graphene Obtain…
In the present work, a method for the study of the structural deformations of two dimensional planar structures under uniaxial strain is presented. The method is based on molecular mechanics using the original stick and spiral model and a…
The aim of this work is the description of the chain formation phenomena observed in colloidal suspensions of superparamagnetic nanoparticles under high magnetic fields. We propose a new methodology based on an on-the-fly Coarse-Grain (CG)…
Single-layer graphenes subject to periodic lateral strains are artificial crystals that can support boundary spectra with an intrinsic polarity. These are analyzed by comparing the effects of periodic magnetic fields and strain-induced…
In this paper we focus on the development of new methods suitable for efficient and reliable coarse-graining of {\it non-equilibrium} molecular systems. In this context, we propose error estimation and controlled-fidelity model reduction…
Many of the properties of graphene are tied to its lattice structure, allowing for tuning of charge carrier dynamics through mechanical strain. The graphene electro-mechanical coupling yields very large pseudomagnetic fields for small…
By combining continuum elasticity theory and tight-binding atomistic simulations, we work out the constitutive nonlinear stress-strain relation for graphene stretching elasticity and we calculate all the corresponding nonlinear elastic…
We discuss a Bayesian formulation to coarse-graining (CG) of PDEs where the coefficients (e.g. material parameters) exhibit random, fine scale variability. The direct solution to such problems requires grids that are small enough to resolve…
Active matter, responsive ("smart") materials and materials under time-dependent load are systems out of thermal equilibrium. To construct coarse-grained models for such systems, one needs to integrate out a distribution of microstates that…
Coarse-grained (CG) models are simplified representations of soft matter systems that are commonly employed to overcome size and time limitations in computational studies. Many approaches have been developed to construct and parametrise…
The unfolding of molecular complexes or biomolecules under the influence of external mechanical forces can routinely be simulated with atomistic resolution. To obtain a match of the characteristic time scales with those of experimental…
The combination of high-dimensionality and disparity of time scales encountered in many problems in computational physics has motivated the development of coarse-grained (CG) models. In this paper, we advocate the paradigm of data-driven…
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…
The low energy excitations of graphene can be described by a massless Dirac equation in two spacial dimensions. Curved graphene is proposed to be described by coupling the Dirac equation to the corresponding curved space. This covariant…
Local high strain in solid rocket motor grains is a primary cause of structural failure. However, traditional numerical simulations are computationally expensive, and existing surrogate models cannot explicitly establish geometric models…
Single layer graphene simply-supported on a polymer substrate was subjected to axial compression and its behavior upon loading was monitored with laser Raman spectroscopy (LRS). The graphene was found to fail by wrinkling (buckling) at a…
The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…
We develop a theory for the compressibility and quantum capacitance of disordered monolayer and bilayer graphene including the full hyperbolic band structure and band gap in the latter case. We include the effects of disorder in our theory,…
Several recently proposed semi--automatic and fully--automatic coarse--graining schemes for polymer simulations are discussed. All these techniques derive effective potentials for multi--atom units or super--atoms from atomistic…
We propose a geometrically and physically nonlinear discrete mechanical model of graphene that assigns an energetic cost to changes in bond lengths, bond angles, and dihedral angles. We formulate a variational equilibrium problem for a…
Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical…