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Computational Fluid Dynamics (CFD) is the simulation of fluid flow undertaken with the use of computational hardware. The underlying equations are computationally challenging to solve and necessitate high performance computing (HPC) to…
Defect phase diagrams provide a unified description of crystal defect states for materials design and are central to the scientific objectives of the Collaborative Research Centre (CRC) 1394. Their construction requires the systematic…
Raw depth images captured in indoor scenarios frequently exhibit extensive missing values due to the inherent limitations of the sensors and environments. For example, transparent materials frequently elude detection by depth sensors;…
We confront, quantitatively, the theoretical description of the reaction-diffusion of a second order reaction to experiment. The reaction at work is \ca/CaGreen, and the reactor is a T-shaped microchannel, 10 $\mu$m deep, 200 $\mu$m wide,…
Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the reaction condition optimization (RCO) task in chemical…
Executing large quantum circuits is not feasible using the currently available NISQ (noisy intermediate-scale quantum) devices. The high costs of using real quantum devices make it further challenging to research and develop quantum…
Interactive high-performance computing is doubtlessly beneficial for many computational science and engineering applications whenever simulation results should be visually processed in real time, i.e. during the computation process.…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Self-oscillations in some oxidation reactions on metal catalysts are associated with periodic oxidation/reduction of the catalyst surface. If the reaction proceeds in a flow reactor at atmospheric pressure, then the reaction dynamics is…
Neurosim is a fast, real-time, high-performance library for simulating sensors such as dynamic vision sensors, RGB cameras, depth sensors, and inertial sensors. It can also simulate agile dynamics of multi-rotor vehicles in complex and…
In-memory computing technology is used extensively in artificial intelligence devices due to lower power consumption and fast calculation of matrix-based functions. The development of such a device and its integration in a system takes a…
Stochastic chemical systems with diffusion are modeled with a reaction-diffusion master equation. On a macroscopic level, the governing equation is a reaction-diffusion equation for the averages of the chemical species. On a mesoscopic…
Simulating detector responses is a crucial part of understanding the inner workings of particle collisions in the Large Hadron Collider at CERN. Such simulations are currently performed with statistical Monte Carlo methods, which are…
New nanotechnology based devices are replacing CMOS devices to overcome CMOS technology's scaling limitations. However, many such devices exhibit non-monotonic I-V characteristics and uncertain properties which lead to the negative…
Resistive random-access memory (RRAM) is gaining popularity due to its ability to offer computing within the memory and its non-volatile nature. The unique properties of RRAM, such as binary switching, multi-state switching, and device…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
As a competitive recovery method for heavy oil, In-Situ Combustion (ISC) shows its great potential accompanied by technological advances in recent years. Reservoir simulation will play an indispensable role in the prediction of the…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
While self-supervised pretraining has reduced vision systems' reliance on synthetic data, simulation remains an indispensable tool for closed-loop optimization and rigorous out-of-distribution (OOD) evaluation. However, modern simulation…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…