Related papers: A Multipurpose Reduced Mechanism for Ethanol Combu…
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…
As computational chemistry methods evolve, dynamic effects have been increasingly recognized to govern chemical reaction pathways in both organic and inorganic systems. Here, we introduce a committor-based workflow that integrates a…
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
Methanol is formed via surface reactions on icy dust grains. Methanol is also detected in the gas-phase at temperatures below its thermal desorption temperature and at levels higher than can be explained by pure gas-phase chemistry. The…
Ethanol (CH$_3$CH$_2$OH) is a relatively common molecule, often found in star forming regions. Recent studies suggest that it could be a parent molecule of several so-called interstellar complex organic molecules (iCOMs). Yet, the formation…
Five recently developed chemical kinetics mechanisms for ammonia oxidation are analysed and compared, in the context of homogeneous adiabatic autoignition. The analysis focuses on the ignition delay and is based on the explosive mode that…
Motivation: The design of enzymes is as challenging as it is consequential for making chemical synthesis in medical and industrial applications more efficient, cost-effective and environmentally friendly. While several aspects of this…
The chemical kinetics ODEs arising from operator-split reactive-flow simulations were solved on GPUs using explicit integration algorithms. Nonstiff chemical kinetics of a hydrogen oxidation mechanism (9 species and 38 irreversible…
We discuss a method of approximate model reduction for networks of biochemical reactions. This method can be applied to networks with polynomial or rational reaction rates and whose parameters are given by their orders of magnitude. In…
Biochemical networks are used in computational biology, to model the static and dynamical details of systems involved in cell signaling, metabolism, and regulation of gene expression. Parametric and structural uncertainty, as well as…
Based on the theory of stochastic chemical kinetics, the inherent randomness and stochasticity of biochemical reaction networks can be accurately described by discrete-state continuous-time Markov chains. The analysis of such processes is,…
We have performed experimental investigations of methanol formation via the reactions of low energy $CH_{3}^{+}$ ions with an amorphous solid water (ASW) surface around 10 K. A newly developed experimental apparatus enabled irradiation of…
Recent work of M.D. Johnston et al. has produced sufficient conditions on the structure of a chemical reaction network which guarantee that the corresponding discrete state space system exhibits an extinction event. The conditions consist…
We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation…
Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have sought to address the task of predicting reaction…
We consider stochastic descriptions of chemical reaction networks in which there are both fast and slow reactions, and for which the time scales are widely separated. We develop a computational algorithm that produces the generator of the…
New experimental data are collected for methyl-cyclohexane (MCH) autoignition in a heated rapid compression machine (RCM). Three mixtures of MCH/O2/N2/Ar at equivalence ratios of $\phi$=0.5, 1.0, and 1.5 are studied and the ignition delays…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
Sensitivity analysis with forced optimally time dependent (f-OTD) modes is introduced and its application for skeletal model reduction is demonstrated. f-OTD expands the sensitivity coefficient matrix into a lowdimensional, time dependent,…