相关论文: Systematic Builder for All-Atom Simulations of Pla…
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…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…
Multi-component quantum systems in strong interaction with their environment are receiving increasing attention due to their importance in a variety of contexts, ranging from solid state quantum information processing to the quantum…
Stochastic partition models divide a multi-dimensional space into a number of rectangular regions, such that the data within each region exhibit certain types of homogeneity. Due to the nature of their partition strategy, existing partition…
In this work, methods are presented to automatically generate a fully atomistic LAMMPS models of arbitrary linear multiblock polyurethane copolymers. The routine detailed here receives as parameters the number of repeat units per hard…
The sensitizing effect of cavities in the form of microbubbles on the shock initiation of a homogeneous liquid explosive is studied computationally. While the presence of voids in an explosive has long been known to induce so-called hot…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…
Strong non-relativistic shocks are known to accelerate particles up to relativistic energies. However, for Diffusive Shock Acceleration electrons must have a highly suprathermal energy, implying a need for very efficient pre-acceleration.…
Large-scale cosmological simulations of galaxy formation currently do not resolve the densities at which molecular hydrogen forms, implying that the atomic-to-molecular transition must be modeled either on the fly or in postprocessing. We…
Polymer composites were manufactured using biocarbon particles as a reinforcing filler to improve the mechanical and thermal properties. However, a detailed examination of dispersion and agglomeration of filler is essential to correlate the…
The conventional theory of combustion describes systems where all of the parameters are spatially homogeneous. On the other hand, combustion in disordered explosives has long been known to occur after local regions of the material, called…
Discovering new materials is a challenging task in materials science crucial to the progress of human society. Conventional approaches based on experiments and simulations are labor-intensive or costly with success heavily depending on…
We propose a novel approach for probabilistic generative modeling of 3D shapes. Unlike most existing models that learn to deterministically translate a latent vector to a shape, our model, Point-Voxel Diffusion (PVD), is a unified,…
Shape-controlled synthesis of multiply twinned nanostructures is heavily emphasized in nanoscience, in large part due to the desire to control the size, shape, and terminating facets of metal nanoparticles for applications in catalysis.…
By designing tailor-made resonance modes with structured atoms, metamaterials allow us to obtain constitutive parameters outside their limited range from natural or composite materials. Nonetheless, tuning the constitutive parameters relies…
The structure and mechanical properties of a simple two-dimensional model of a cohesive powder are investigated by molecular dynamics simulations. Micromechanical ingredients involve elasticity, friction, a short range attraction and,…
Most research on the simulation of deformation and failure of metals has been and continues to be performed using the finite element method. However, the issues of mesh entanglement under large deformation, considerable complexity in…