相关论文: Peridynamic Model for Single-Layer Graphene Obtain…
Most peridynamics models adopt regular point distribution and unified horizon, limiting their flexibility and engineering applications. In this work, a micropolar peridynamics approach with non-unified horizon (NHPD) is proposed. This…
Predicting the molecular friction and energy landscapes under nonequilibrium conditions is key to coarse-graining the dynamics of selective solute transport through complex, fluctuating and responsive media, e.g., polymeric materials such…
We present a coarse-graining strategy for reducing the number of particle species in mixtures to achieve a simpler system with higher diffusion while preserving the total particle number and characteristic dynamic features. As a system of…
The mechanical properties of a disordered heterogeneous medium depend, in general, on a complex interplay between multiple length scales. Connecting local interactions to macroscopic observables, such as stiffness or fracture, is thus…
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…
Gradient structured (GS) metals processed by severe plastic deformation techniques can be designed to achieve simultaneously high strength and high ductility. Significant kinematic hardening is key to their excellent strain hardening…
We consider two- and three-dimensional lattice models of proteins which were characterized previously. We coarse grain their folding dynamics by reducing it to transitions between effective states. We consider two methods of selection of…
The nonlinear frequencies of pre-stressed graphene-based structures, such as flat graphene sheets and carbon nanotubes, are calculated. These structures are modeled with a nonlinear hyperelastic shell model. The model is calibrated with…
Continuum modeling of free-standing graphene monolayer, viewed as a two dimensional 2-lattice, requires specification of the components of the shift vector that acts as an auxiliary variable. If only in-plane motions are considered the…
Some basic questions about the hydrodynamical approach to relativistic heavy ion collisions are discussed aiming to clarify how far we can go with such an approach to extract useful information on the properties and dynamics of the QCD…
As an extension to strain-gradient models of size-dependent plastic behaviour, this work proposes a model for a stress-gradient theory. The model is distinguished from earlier works on the topic by its being embedded in a thermodynamically…
We present a fabrication method producing large and flat graphene flakes that have a few layers down to a single layer based on substrate bonding of a thick sample of highly oriented pyrolytic graphite (HOPG), followed by its controlled…
Carbon fibres (CF) represent a significant volume fraction of modern structural airframes. Embedded into polymer matrices, they provide significant strength and stiffness gains over unit weight as compared to other competing structural…
In this paper, we show how kernel-based models for the Koopman generator -- the gEDMD method -- can be used to identify coarse-grained dynamics on reduced variables, which retain the slowest transition timescales of the original dynamics.…
In nanoscale, motion operation of a nano-objective is usually realized by displacement load, which put forwards high requirement for ductility of material. Since pristine graphene has low ductility, once the stretching strain exceeds its…
The paper constructs a coarse-grained model to investigate dry sliding friction of the body-centered-cubic Fe micron-scale system by smoothed particle hydrodynamics simulations and examines influences of the spring force on the characters…
A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in…
We calculate the static polarizability of multilayer graphene and study the effect of stacking arrangement, carrier density, and onsite energy difference on graphene screening properties. At low densities, the energy spectrum of multilayer…
A persistent challenge in predictive molecular modeling of thermoset polymers is to capture the effects of chemical composition and degree of crosslinking (DC) on dynamical and mechanical properties with high computational efficiency. We…
We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…