相关论文: TribChem: a Software for the First-principles, Hig…
As modern software systems continue to grow in complexity, triage has become a fundamental process in system operations and maintenance. Triage aims to efficiently prioritize, assign, and assess issues to ensure the reliability of complex…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Soft lubricated contacts exhibit complex interfacial behaviours governed by the coupled effects of multiscale surface roughness and non-linear fluid-solid interactions. Accurately capturing this interplay across thin-film flows is…
In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics,…
Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first…
Quantum chemistry applications on quantum computers currently rely heavily on the variational quantum eigensolver (VQE) algorithm. This hybrid quantum-classical algorithm aims at finding ground state solutions of molecular systems based on…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
Scientific applications are starting to explore the viability of quantum computing. This exploration typically begins with quantum simulations that can run on existing classical platforms, albeit without the performance advantages of real…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
A general approach to simulate the mechanical behavior of textile materials by taking into account all their constitutive elementary fibers and contacts between them is presented in this paper. A finite element code, based on an implicit…
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular momentum basis functions however often…
In this paper, we extend the recently proposed extended scaled boundary finite element method (xSBFEM)~\cite{natarajansong2013} to study fracture parameters of interfacial cracks and cracks terminating at the interface. The approach is also…
Multi-layer Ti3C2Tx coatings have demonstrated an outstanding wear performance with excellent durability due to beneficial tribo-layers formed. However, the involved formation processes dependent on the tribological conditions and coating…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
We present the first triangle mesh-based technique for tracking the evolution of general three-dimensional multimaterial interfaces undergoing complex topology changes induced by deformations and collisions. Our core representation is a…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…