计算物理
We present our exhaustive exploration of the densest ternary sphere packings (DTSPs) for 45 radius ratios and 237 kinds of compositions, which is a packing problem of three kinds of hard spheres with different radii, under periodic boundary…
For an ensemble of nonlinear systems that model, for instance, molecules or photonic systems, we propose a method that finds efficiently the configuration that has prescribed transfer properties. Specifically, we use physics-informed…
The favourable properties of tungsten borides for shielding the central High Temperature Superconductor (HTS) core of a spherical tokamak fusion power plant are modelled using the MCNP code. The objectives are to minimize the power…
An iteration sequence based on the BLUES (beyond linear use of equation superposition) function method is presented for calculating analytic approximants to solutions of nonlinear partial differential equations. This extends previous work…
Turbulent compressible flows are traditionally simulated using explicit time integrators applied to discretized versions of the Navier-Stokes equations. However, the associated Courant-Friedrichs-Lewy condition severely restricts the…
Shallow flow models are used for a large number of applications including weather forecasting, open channel hydraulics and simulation-based natural hazard assessment. In these applications the shallowness of the process motivates…
We report the development of a discontinuous spectral element flow solver that includes the implementation of both spectral difference and flux reconstruction formulations. With this high order framework, we have constructed a foundation…
The hot carrier cooling occurs in most photoexcitation-induced phase transitions (PIPTs), but its role has often been neglected in many theoretical simulations as well as in proposed mechanisms. Here, by including the previously ignored hot…
We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation…
In this paper, dyadic Green's function for a graphene-dielectric stack is formulated based on the scattering superposition method. To this end, scattering Green's function in each layer is expanded in terms of cylindrical vector wave…
Pre-solar meteoritic nanodiamond grains carry an array of isotopically distinct noble gas components and provide information on the history of nucleosynthesis, galactic mixing and the formation of the Solar system. In this paper, we develop…
Deep learning is a potential approach to automatically develop kinetic models from experimental data. We propose a deep neural network model of KiNet to represent chemical kinetics. KiNet takes the current composition states and predicts…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…
Field Programmable Gate Arrays generate algorithmic specific architectures that improve the code's FLOP per watt ratio. Such devices are re-gaining interest due to the rise of new tools that facilitate their programming, such as OmpSs. The…
The multi-scale flow mechanism is crucial for force and heat loaded on near-space and reentry vehicles, the control of spacecraft by thrusters, the propelling and cooling of MEMS, etc. Since the continuum flow and rarefied flow often exist…
Released pollutants and poisonous chemicals in the highly-populated urban areas can spread via wind flow and affect the health, safety, and wellbeing of those close to the source and others downstream. Being able to predict the transport of…
We present a robust analysis code developed in the Python language and incorporating libraries of the ROOT data analysis framework for the state-of-the-art mass spectrometry method called phase-imaging ion-cyclotron-resonance (PI-ICR). A…
The production, application, and/or measurement of polarised X-/gamma rays are key to the fields of synchrotron science and X-/gamma-ray astronomy. The design, development and optimisation of experimental equipment utilised in these fields…