The development of a compact mechanism has made a great contribution to work on the combustion of hydrocarbon species and facilitates the investigations on chemical kinetics and computational fluid dynamics (CFD) studies. N-propylcyclohexane (NPCH) i...
The chemical feedback between building blocks in templated polymerization of diblock copolymers and their consecutive micellization was studied for the first time by means of coarse-grained molecular dynamics simulations. Using a stochastic polymeriz...
This critical review evaluates chemical looping combustion using a syngas derived from gasified biomass (BMD Syngas). It is anticipated that establishing such a process will open new opportunities for CO2 sequestration and the use of highly concentra...
High-fidelity simulations of turbulent flames are computationally expensive when using detailed chemical kinetics. For practical fuels and flow configurations, chemical kinetics can account for the vast majority of the computational time due to the h...
Research Octane Number (RON) is one of the primary indicators for the determination of the resistance of gasoline fuels to autoignition. This parameter is usually determined with a test procedure involving a standardized engine that requires expensiv...
Cycloalkanes are important components of a wide range of fuels. However, there are few experimental data at simultaneously high temperatures and pressures similar to those found in practical systems. Such data are necessary for developing and testing...
In chemical vapor deposition (CVD)-mediated graphene growth, copper foil serves as both a catalyst for methane decomposition and as a substrate for graphene nucleation and growth. Due to the low solubility of carbon in copper and the ease of transfer...
Hydrogen could be a promising source fuel, and is often considered as a clean energy carrier as it can be produced by ethanol. The use of ethanol presents several advantages, because it is a renewable feedstock, easy to transport, biodegradable, has...
Chromium carbide layers were deposited using liquid-injection metal-organic chemical vapor deposition inside long (0.3 to 1 m) and narrow (8 to 24 mm in diameter) metallic tubes. The deposition was carried out using a molecular single-source, bis(ben...
Significant thermochemical nonequilibrium effects always exist in the flow field around hypersonic vehicle at extreme flight condition. Previous studies have proposed various thermodynamic and chemical kinetic models to describe the thermochemical no...
Challenges associated with the homogeneous charge combustion ignition (HCCI) concept include combustion phasing control and a narrow operating window. To address the HCCI engine developmental needs, chemical kinetic solvers have been recently include...
Internal combustion engines face increased market, societal, and governmental pressures to improve performance, requiring researchers to utilize modeling tools capable of a thorough analysis of engine performance. Heat release is a critical aspect of...
Based on the directed relation graph with error propagation (DRGEP) reduction method, a detailed mechanism consisting of 119 species and 527 reactions for n-decane was simplified. As a result, a skeletal mechanism comprising 32 species and 73 reactio...
Biomass is an excellent sustainable carbon neutral energy source, however its use as a coal/petroleum coke substitute in thermal applications poses several challenges. Several inherent properties of biomass including higher heating value (HHV), bulk...
With growing interest in sustainable civil supersonic and hypersonic aviation, there is a need to model the combustion of alternative, sustainable jet fuels. This work presents numerical simulations of several related phenomena, including laminar fla...
This work presents a comprehensive model for lignocellulosic biomass pyrolysis, addressing kinetics, energy balances, and gas product composition with the aim of its application in wood combustion. The model consists of a two-stage global mechanism i...
We have structure, a wealth of kinetic data, thousands of chemical ligands and clinical information for the effects of a range of drugs on monoamine oxidase activity in vivo. We have comparative information from various species and mutations on kinet...
Maintaining the integrity of materials of light-water nuclear power reactors requires the development of effective methods to control and minimise the corrosive environment associated with the radiolysis of a coolant. In this study, the behaviour of...
ThermoBounce is an interactive online visualization designed to help students understand how enthalpy, entropy, and temperature contribute to the reaction rate and equilibrium of a unimolecular chemical change between reactant and product states, for...
The ammonia-n-heptane reaction mechanism is essential for simulation of the in-cylinder process for diesel-ignited ammonia engines. To gain insight into the differences in predictive performance among various ammonia-n-heptane reaction mechanisms, fo...
Modelling atmospheric composition and climate change on the global scale remains a great scientific challenge. Earth system models spend up to 85% of their total required computational resources on the integration of atmospheric chemical kinetics. We...
In our previous work, we used the population balance method to develop a molybdenum disulphide kinetics model consisting of a set of differential equations and constants formulated to express the kinetics of complex chemical reactions leading to moly...
Chemical wave is a special phenomenon that presents periodic patterns in space-time domain, and the Belousov–Zhabotinsky (B-Z) reaction is the first well-known reaction-diffusion system that exhibits organized patterns out of a homogeneous envi...
A numerical and experimental investigation in to the role of gasoline surrogates and their reduced chemical kinetic mechanisms in spark ignition (SI) engine knocking has been carried out. In order to predict autoignition of gasoline in a spark igniti...
This study investigated the fast pyrolysis of biomass in fluidized-bed reactors using computational fluid dynamics (CFD) with an Eulerian multifluid approach. A detailed analysis was conducted on the influence of various modeling parameters, includin...
The tsscds method, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncove...
We perform a computer simulation of the reaction-diffusion and convection that takes place in Rayleigh–Bénard and Bénard–Poiseuille regimes. The lattice Boltzmann equation (LBE) is used along with the Boussinesq approximation to solve the non-linear...
A base-catalysed methyltrimethoxysilane (MTMS) colloidal gel formation was implemented as a cellular automaton (CA) system, specifically diffusion and/or reaction-limited aggregation. The initial characteristic model parameters were determined based...
The solution of chemical kinetics is one of the most computationally intensivetasks in atmospheric chemical transport simulations. Due to the stiff nature of the system,implicit time stepping algorithms which repeatedly solve linear systems of equati...
The CREC Riser Simulator is a mini-fluidized bench scale unit invented and implemented in 1992, at the CREC (Chemical Reactor Engineering Centre), University of Western Ontario The CREC Riser Simulator can be operated at short reaction times, in the...
The main goal of this paper is mathematical modelling and computer simulation of isothermal decomposition of austenite in steel. Mathematical modelling and computer simulation of isothermal decomposition of austenite nowadays is becoming an indispens...
Spatial and temporal distributions of isoprene and its oxidation products, methyl vinyl ketone and methacrolein in the Far East region of Russia were investigated. The measurement data were obtained from a mobile laboratory, which moved along the Tra...
Interactive simulations have been shown to enhance conceptual understanding through multiple dynamic representations and supporting the inquiry process by offering repeated trials with rapid feedback. However, incorporating simulation-based activitie...
This article discusses the potential of using computer-simulation methods in processes such as thermal waste conversion, i.e., pyrolysis, gasification, combustion and torrefaction. These methods are gaining in importance, among others, due to the dif...
With the development of large-scale and high-performing blast furnaces, it is necessary to extensively study the reaction characteristics and related kinetic parameters of sinters in their heat reserve area. Under reducing atmosphere conditions, the...
In the present study, two photocatalytic graphene oxide (GO) and carbon nanotubes (CNT) modified TiO2 materials thermally treated at 300 °C (T300_GO and T300_CNT, respectively) were tested and revealed their conversion efficiency of nitrogen oxid...
Microstructured reactors offer fast chemical engineering transfer and precise microfluidic control, enabling the determination of reactions’ kinetic parameters. This review examines recent advancements in measuring microreaction kinetics. It ex...
This paper examines the impact of different chemistry–turbulence interaction approaches on the accuracy of simulations of coal gasification in entrained flow reactors. Infinitely fast chemistry is compared with the eddy dissipation concept cons...
The modulation of autophagy plays a dual role in tumor cells, with the potential to both promote and suppress tumor proliferation. In order to gain a deeper understanding of the nature of autophagy, we have developed a chemical reaction kinetic model...
During atmospheric reentry, a significant number of chemical reactions are produced inside the high-temperature shock wave formed upstream of the spacecraft. Chemical reactions can significantly alter the flowfield structure surrounding the vehicle a...
It is a valid path to realize the zero discharge of coal chemical wastewater by using the fractional crystallization method to recycle the miscellaneous salt in high-salinity wastewater. In this study, the thermodynamics and nucleation kinetics of so...
Deterministic and stochastic models of chemical reaction kinetics can give starkly different results when the deterministic model exhibits more than one stable solution. For example, in the stochastic Schlögl model, the bimodal stationary probab...
A MATLAB program was developed to simulate urethane-forming reactions by solving over a dozen differential equations, energy balance, mass balance, and constitutive equations simultaneously. The simulation program was developed for half a decade to s...
The numerical modelling of turbulent combustion of H2–air mixtures with solid graphite particles is a challenging and key issue in many industrial problems including nuclear safety. This study presents a Eulerian–Eulerian model based on the resolutio...
Soil phosphorus (P) solubility and kinetics partly control dissolved P losses to surface water and uptake by plants. While previous studies have focused on batch techniques for measuring soil P desorption kinetics, flow-through techniques are more re...
The software tool CaRMeN (Catalytic Reaction Mechanism Network) was exemplarily used to analyze several surface reaction mechanisms for the combustion of H2, CO, and CH4 over Rh. This tool provides a way to archive and combine experimental and modeli...
The tremendous progress in the computing power of modern computers has in the last 20 years favored the use of numerical methods for solving complex problems in the field of chemical kinetics and of reactor simulations considering also the effect of...
Apparent kinetics is often used to describe a variety of reactions in the field of chemical looping and solar thermochemical processes, yet a rigorous analytical methodology for utilizing such kinetics has been lacking. The implementation of a novel...
The use of natural gas in pure or in a blended form with hydrogen and syngas in spark ignition (SI) engines has received much attention in recent years. They have higher diffusion coefficient and laminar flame speed, a small quenching distance and wi...
A system-level study of a NOx abatement process by means of non-thermal plasma (NTP) generated with dielectric barrier discharges (DBDs) is the framework of this article. With the goal of system improvement, the kinetic reaction simulation software Z...
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