相关论文: Patterning a surface so as to speed nucleation fro…
Energy evaluation using fast Fourier transforms enables sampling billions of putative complex structures and hence revolutionized rigid protein-protein docking. However, in current methods efficient acceleration is achieved only in either…
Hydrodynamic flow can have complex and far-reaching consequences on the rate of homogenous nucleation. We present a general formalism for calculating the nucleation rates of simply sheared systems. We have derived an extension to the…
This article presents a new optical measurement method employing a HSI (Hue, Saturation and Intensity) colour model to form trapezoidal structured patterns for morphology reconstruction of a measured object at a high speed. Profilometry on…
We investigate the chemical dissolution of porous media using a network model in which the system is represented as a series of interconnected pipes with the diameter of each segment increasing in proportion to the local reactant…
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated…
In the paper, packings built of identical cuboids with a square base created by random sequential adsorption are studied. The result of the study show that the packing of the highest density are obtained for oblate and prolate cuboids of…
We apply a simple dynamical density functional theory, the phase-field-crystal (PFC) model, to describe homogeneous and heterogeneous crystal nucleation in 2d monodisperse colloidal systems and crystal nucleation in highly compressed Fe…
Gradient porous structured materials possess significant potential of being applied in many engineering fields. To accelerate the design process of infill graded microstructures, a novel asymptotic homogenisation topology optimisation…
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…
Engineering simulations for analysis of structural and fluid systems require information of contacts between various 3-D surfaces of the geometry to accurately model the physics between them. In machine learning applications, 3-D surfaces…
Particle-based representations of radiance fields such as 3D Gaussian Splatting have found great success for reconstructing and re-rendering of complex scenes. Most existing methods render particles via rasterization, projecting them to…
In this paper, we define the 3D printing routing problem, the problem of finding the optimal path of the nozzle in a fused deposition modeling 3D printing system, so as to minimize the time required to create on object. We formally model…
Inspired by the classical fractional cascading technique, we introduce new techniques to speed up the following type of iterated search in 3D: The input is a graph $\mathbf{G}$ with bounded degree together with a set $H_v$ of 3D hyperplanes…
In this paper we introduce a new method to design interparticle interactions to target arbitrary crystal structures via the process of self-assembly. We show that it is possible to exploit the curvature of the crystal nucleation free-energy…
The presence of gas pores in metal feedstock powder for additive manufacturing greatly affects the final AM product. Since current porosity analysis often involves lengthy X-ray computed tomography (XCT) scans with a full rotation around…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
This work addresses the fabrication of transparent glass surfaces with superior water-repellence (i.e., superhydrophobicity), and related functional properties such as omniphobicity, anti-fogging and anti-icing responses. Surfaces have been…
We study laser-driven isomerization reactions through an excited electronic state using the recently developed Geometrical Optimization procedure [J. Phys. Chem. Lett. 6, 1724 (2015)]. The goal is to analyze whether an initial wave packet…
We introduce a numerical procedure which permits to drastically accelerate the design of multimode photonic crystal resonators. Specifically, we demonstrate that the optical response of an important class of such nanoscale structures is…
Phase transitions ruled by nucleation and growth can occur by nonrandom arrangement of nuclei. This is verified, for instance, in thin film growth at solid surfaces by vapor condensation or by electrodeposition where, around each nucleus, a…