Related papers: Peridynamic Model for Single-Layer Graphene Obtain…
We discuss the role coarse-grained models play in the investigation of the structure and thermodynamics of bilayer membranes, and we place them in the context of alternative approaches. Because they reduce the degrees of freedom and employ…
A coarse-grained water model is developed using multistate iterative Boltzmann inversion. Following previous work, the k-means algorithm is used to dynamically map multiple water molecules to a single coarse-grained bead, allowing the use…
We delineate a general theoretical framework to determine the substrate-regulated graphene morphology through energy minimization. We then apply such a framework to study the graphene morphology on a substrate with periodic surface grooves.…
Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…
We consider a Graph Neural Network (GNN) non-Markovian modeling framework to identify coarse-grained dynamical systems on graphs. Our main idea is to systematically determine the GNN architecture by inspecting how the leading term of the…
Recent observations of superconductivity in Moire graphene have lead to an intense interest in that system, with subsequent studies revealing a more complex phase diagram including correlated insulators and ferromagnetic phases. Here we…
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…
We show that by using an original method, bulk graphite can be bonded onto borosilicate glass or potentially any insulating substrate with ionic conductivity and then cleaved off to leave single or few layer graphene on the substrate,…
Elastic filaments are vital to biological, physical and engineering systems, from cilia driving fluid in the lungs to artificial swimmers and micro-robotics. Simulating slender structures requires intricate balance of elastic, body, active,…
The folding of monolayer graphene leads to new layered systems, termed twisted bilayer graphene (TBG), generally displaying a certain interlayer rotation away from crystallographic alignment. We here present an atomic force microscopy study…
Patterning graphene into various mesoscopic devices such as nanoribbons, quantum dots, etc. by lithographic techniques has enabled the guiding and manipulation of graphene's Dirac-type charge carriers. Graphene, with well-defined strain…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
Inspired by holographic Wilsonian renormalization, we consider coarse graining a quantum system divided between short distance and long distance degrees of freedom, coupled via the Hamiltonian. Observations using purely long distance…
We propose the first, to our knowledge, coarse-grained modeling strategy for peptides where the effect of changes of the pH can be efficiently described. The idea is based on modeling the effects of the pH value on the main driving…
We demonstrate how self-assembled monolayers of aromatic molecules on copper substrates can be converted into high-quality single-layer graphene using low-energy electron irradiation and subsequent annealing. We characterize this…
Peridynamics formulates the balance of linear momentum as an integro-differential equation, making it naturally suited for fracture modeling without special treatment of discontinuities. The bond-associated correspondence formulation…
Gradient-domain machine learning (GDML) is an accurate and efficient approach to learn a molecular potential and associated force field based on the kernel ridge regression algorithm. Here, we demonstrate its application to learn an…
A methodology is presented here for deriving true experimental axial stress-strain curves in both tension and compression for monolayer graphene through the shift of the 2D Raman peak that is present in all graphitic materials. The…
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a…
We study the mechanics of pressurized graphene membranes using an experimental configuration that allows the determination of the elasticity of graphene and the adhesion energy between a substrate and a graphene (or other two-dimensional…