Related papers: Combustion Toolbox: An open-source thermochemical …
We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (design parameters) which are used as input to a thermodynamic…
Quantum computing holds the promise of solving problems intractable for classical computers, but practical large-scale quantum computation requires error correction to protect against errors. Fault-tolerant quantum computing (FTQC) enables…
Kinetic proofreading mechanisms explain the extraordinary accuracy observed in central biological events in terms of the enhanced specificity of substrate selection networks under a nonequilibrium environment. The nonequilibrium steady…
Principal Component Analysis (PCA) is a dimensionality reduction technique widely used to reduce the computational cost associated with numerical simulations of combustion phenomena. However, PCA, which transforms the thermo-chemical state…
Mixture Temperature-Controlled (MTC) combustion is a novel concept, offering 50% reduction in NOx emission compared to V-shaped flames without a known compromise. The flame was stable up to an equivalence ratio of 0.57, which was followed…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
In an attempt to improve on our earlier W3 theory [J. Chem. Phys. {\bf 120}, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected quadruple excitations ($\hat{T}_4$), inclusion of connected…
Topology optimization for general materials is correctly formulated as a bi-level knapsack problem, which is considered to be NP-hard in global optimization and computer science. By using canonical duality theory (CDT) developed by the…
To probe both the Hydrodynamic Non-Equilibrium (HNE) and Thermodynamic Non-Equilibrium (TNE) in the combustion process, a two-dimensional Multiple-Relaxation-Time (MRT) version of Lattice Boltzmann Kinetic Model(LBKM) for combustion…
Quantum coherence provides a controllable thermodynamic resource that can raise or lower the effective temperature of a cavity mode, enabling efficiency tuning in quantum heat engines. Here, we derive analytic expressions for the effective…
Combinatorial Testing (CT) is essential for detecting interaction-triggered faults, yet generating minimal Covering Arrays under complex constraints remains an unresolved NP-hard challenge. Current greedy algorithms are highly scalable but…
The advent of simulation engines has revolutionized learning and operational efficiency for robots, offering cost-effective and swift pipelines. However, the lack of a universal simulation platform tailored for chemical scenarios impedes…
This article aims to numerically investigate the combustion phenomenon of coaxial gaseous CH4 LOx at supercritical pressures. The choice of turbulence model, real gas model, and chemical kinetics model are the critical parameters in…
In the studies of the Bose-Einstein condensation of ideal gases in finite systems, the divergence problem usually arises in the equation of state. In this paper, we present a technique based on the heat kernel expansion and the…
This paper demonstrates a mathematically correct and computationally powerful method for solving 3D topology optimization problems. This method is based on canonical duality theory (CDT) developed by Gao in nonconvex mechanics and global…
We extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4-08 thermochemical dataset. Convergence of…
We present an open-source code for the simulation of electron and ion transport for user-defined gas mixtures with static uniform electric and magnetic fields. The program provides microscopic interaction simulation and is interfaced with…
Superconductivity is a remarkable phenomenon in condensed matter physics, which comprises a fascinating array of properties expected to revolutionize energy-related technologies and pertinent fundamental research. However, the field faces…
The characterization and analysis of light curves are vital for understanding the physical and rotational properties of artificial space objects such as satellites, rocket stages, and space debris. This paper introduces the Light Curve…
Processing cores and the accompanying main memory working in tandem enable the modern processors. Dissipating heat produced from computation, memory access remains a significant problem for processors. Therefore, processor thermal…