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We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
The main goal of this paper is to demonstrate the application of metric-based mesh adaptation to real gas problems and highlight the benefits particularly when complex geometries are considered. We use the Hessian of the temperature…
This paper presents the development of systematic machine learning (ML) approach to enable explainable and rapid assessment of fire resistance and fire-induced spalling of reinforced concrete (RC) columns. The developed approach comprises…
A new lattice Boltzmann model for reactive ideal gas mixtures is presented. The model is an extension to reactive flows of the recently proposed multi-component lattice Boltzmann model for compressible ideal gas mixtures with Stefan-Maxwell…
This work surveys an r-adaptive moving mesh finite element method for the numerical solution of premixed laminar flame problems. Since the model of chemically reacting flow involves many different modes with diverse length scales, the…
Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…
In the present work, accurate determination of single-particle ignition is focused on using high-speed optical diagnostics combined with machine learning approaches. Ignition of individual particles in a laminar flow reactor are visualized…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principles accuracy -- even with the aid of machine learning…
The combustion instability is investigated computationally for a ten-injector rocket engine using the compressible flamelet progress variable (FPV) model and detached eddy simulation (DES). An C++ code is developed based on OpenFOAM 4.1 to…
The environmental impacts of global warming driven by methane (CH4) emissions have catalyzed significant research initiatives in developing novel technologies that enable proactive and rapid detection of CH4. Several data-driven machine…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
Large eddy simulations with three-dimensional finite-volume Conditional Moment Closure (CMC) model are performed for a hydrogen / nitrogen lifted flame with detailed chemical meachanism. The emphasis is laid on the influences of mesh…
Direct interactions between the flow field and the chemical reaction in premixed flames occur when the reaction zone thickness is comparable to, or greater than flow length scales. To study such interactions, a laminar model is considered…
The real-time prediction of NOx emissions is of great significance for pollutant emission control and unit operation of coal-fired power plants. Aiming at dealing with the large time delay and strong nonlinear characteristics of the…
Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to…
A wildfire model is formulated based on balance equations for energy and fuel, where the fuel loss due to combustion corresponds to the fuel reaction rate. The resulting coupled partial differential equations have coefficients that can be…
This study introduces a liquid-fueled reactor network (LFRN) framework for reduced-order modeling of gas turbine combustors. The proposed LFRN extends conventional gaseous-fueled reactor network methods by incorporating specialized reactors…