Dynamical signatures of multifunnel energy landscapes

DJ Wales - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Multifunctional systems, such as molecular switches, exhibit multifunnel energy landscapes
associated with the alternative functional states. In this contribution the multifunnel …

Benchmarking the performance of the ReaxFF reactive force field on hydrogen combustion systems

LW Bertels, LB Newcomb, M Alaghemandi… - The Journal of …, 2020 - ACS Publications
A thorough understanding of the kinetics and dynamics of combusting mixtures is of
considerable interest, especially in regimes beyond the reach of current experimental …

Assessing teachers' knowledge: Incorporating context-based learning in chemistry

M Tal, O Herscovitz, YJ Dori - Chemistry Education Research and …, 2021 - pubs.rsc.org
Content knowledge (CK), pedagogical content knowledge (PCK) and, assessment
knowledge (AK) are fundamental types of teachers' knowledge. Second-career, pre-service …

[HTML][HTML] Nearly reducible finite Markov chains: Theory and algorithms

DJ Sharpe, DJ Wales - The Journal of Chemical Physics, 2021 - pubs.aip.org
Finite Markov chains, memoryless random walks on complex networks, appear commonly
as models for stochastic dynamics in condensed matter physics, biophysics, ecology …

Analysis and interpretation of first passage time distributions featuring rare events

EJ Woods, DJ Wales - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
In this contribution we consider theory and associated computational tools to treat the
kinetics associated with competing pathways on multifunnel energy landscapes. Multifunnel …

Prevalence of multistability and nonstationarity in driven chemical networks

ZG Nicolaou, SB Nicholson, AE Motter… - The Journal of Chemical …, 2023 - pubs.aip.org
External flows of energy, entropy, and matter can cause sudden transitions in the stability of
biological and industrial systems, fundamentally altering their dynamical function. How might …

Predicting the explosion limits of hydrogen-oxygen-diluent mixtures using machine learning approach

J Li, W Liang, W Han - International Journal of Hydrogen Energy, 2024 - Elsevier
In this paper, we present a new methodology for predicting the explosion limits of hydrogen-
oxygen-diluent mixtures by using machine learning approach. Results show that the …

Non-normality and non-monotonic dynamics in complex reaction networks

ZG Nicolaou, T Nishikawa, SB Nicholson, JR Green… - Physical Review …, 2020 - APS
Complex chemical reaction networks, which underlie many industrial and biological
processes, often exhibit non-monotonic changes in chemical species concentrations. Such …

Explosion limits of hydrogen–oxygen mixtures from nonequilibrium critical points

LB Newcomb, ME Marucci, JR Green - Physical Chemistry Chemical …, 2018 - pubs.rsc.org
The explosion limits of hydrogen–oxygen mixtures are macroscopic, temperature–pressure
boundaries that divide the overall chemistry of hydrogen oxidation into slow-burning and …

Dynamic scaling of stochastic thermodynamic observables for chemical reactions at and away from equilibrium

S Mondal, JS Greenberg, JR Green - The Journal of Chemical Physics, 2022 - pubs.aip.org
Physical kinetic roughening processes are well-known to exhibit universal scaling of
observables that fluctuate in space and time. Are there analogous dynamic scaling laws that …