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We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…
Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…
SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…
Retrofitting and thermographic survey (TS) companies in Scotland collaborate with social housing providers to tackle fuel poverty. They employ ground-level infrared (IR) camera-based-TSs (GIRTSs) for collecting thermal images to identi-fy…
Temperature field reconstruction of heat source systems (TFR-HSS) with limited monitoring sensors occurred in thermal management plays an important role in real time health detection system of electronic equipment in engineering. However,…
The thermal experiments to be carried out onboard LISA Pathfinder (LPF) will provide essential information of the dependences of the instrument with respect to temperature variations. These thermal experiments must be modelled and simulated…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
A key challenge for molecular dynamics simulations is efficient exploration of free energy landscapes over relevant collective variables (CV). Common methods for enhancing sampling become prohibitively inefficient beyond only a few CVs; in…
True Digital Orthophoto Maps (TDOMs) are essential products for digital twins and Geographic Information Systems (GIS). Traditionally, TDOM generation involves a complex set of traditional photogrammetric process, which may deteriorate due…
Thermal fluid processes are inherently multi-physics and multi-scale, involving mass-momentum-energy transport phenomena. Thermal fluid simulation (TFS) is based on solving conservative equations, for which - except for "first-principle"…
Heat management is crucial for state-of-the-art applications such as passive radiative cooling, thermally adjustable wearables, and camouflage systems. Their adaptive versions, to cater to varied requirements, lean on the potential of…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
Model reduction plays a critical role in system control, with established methods such as balanced truncation widely used for linear systems. However, extending these methods to nonlinear settings, particularly polynomial dynamical systems…
Differential Mobility Spectrometry (DMS), also known as Field Asymmetric Ion Mobility Spectrometry, is a rapid and affordable technology for extracting information from gas phase samples containing complex volatile organic compounds, and…
Two modifications of the Thermally Stimulated Depolarization Current method are proposed to improve resolution and sensitivity of the method by connecting either a real capacitor, or an additional resistor in series with the sample. It is…
The successful integration of high-temperature superconductors (HTS) into modern technologies requires consistent, accessible, and comprehensive material data, a need that is currently unmet due to the fragmented and incomplete nature of…
Adverse climate conditions pose significant challenges for autonomous systems, demanding reliable perception and decision-making across diverse environments. To better simulate these conditions, physically-based NeRF rendering methods have…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
We present TODS, an automated Time Series Outlier Detection System for research and industrial applications. TODS is a highly modular system that supports easy pipeline construction. The basic building block of TODS is primitive, which is…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…