Phenomenological and deterministic models are often used for the estimation of transmission parameters in an epidemic and for the prediction of its growth trajectory. Such analyses are usually based on single peak outbreak dynamics. In light of the present COVID-19 pandemic, there is a pressing need to better understand observed epidemic growth with multiple peak structures, preferably using first-principles methods. Along the lines of our previous work [Physica A , 126014 (2021)], here we apply 2D random-walk Monte Carlo calculations to better understand COVID-19 spread through contact interactions. Lockdown scenarios and all other control interventions are imposed through mobility restrictions and a regulation of the infection rate within the stochastically interacting population. The susceptible, infected and recovered populations are tracked over time, with daily infection rates obtained without recourse to the solution of differential equations. The simulations were carried out for population densities corresponding to four countries, India, Serbia, South Africa and USA. In all cases our results capture the observed infection growth rates. More importantly, the simulation model is shown to predict secondary and tertiary waves of infections with reasonable accuracy. This predictive nature of multiple wave structures provides a simple and effective tool that may be useful in planning mitigation strategies during the present pandemic.
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http://dx.doi.org/10.1016/j.chaos.2021.111785 | DOI Listing |
Psychol Methods
December 2024
School of Psychology & Neuroscience, University of Glasgow.
ArXiv
November 2024
Public Health Sciences Division, Fred Hutchinson Cancer Research Center, Seattle, Washington, USA.
Bayesian phylogenetics typically estimates a posterior distribution, or aspects thereof, using Markov chain Monte Carlo methods. These methods integrate over tree space by applying local rearrangements to move a tree through its space as a random walk. Previous work explored the possibility of replacing this random walk with a systematic search, but was quickly overwhelmed by the large number of probable trees in the posterior distribution.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Department of Chemistry, Indian Institute of Technology Gandhinagar, Gandhinagar, Gujarat 382355, India.
Due to their efficient molecular design, nonfullerene acceptors (NFAs) have significantly advanced organic photovoltaics (OPVs). However, the lack of models to screen and evaluate candidate NFAs based on the resulting device performance has impeded the rapid development of high-performance molecules. This work introduces a computational framework utilizing a kinetic Monte Carlo (kMC) model to derive device parameters from molecular properties computed through first principles.
View Article and Find Full Text PDFJ Chem Phys
November 2024
Department of Physics, The University of Tokyo, Tokyo 113-0033, Japan.
The Markov chain Monte Carlo (MCMC) method is widely used in various fields as a powerful numerical integration technique for systems with many degrees of freedom. In MCMC methods, probabilistic state transitions can be considered as a random walk in state space, and random walks allow for sampling from complex distributions. However, paradoxically, it is necessary to carefully suppress the randomness of the random walk to improve computational efficiency.
View Article and Find Full Text PDFJ Chem Phys
October 2024
Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA.
The Boyle temperature, TB, for an n-segment polymer in solution is the temperature where the second osmotic virial coefficient, A2, is zero. This characteristic is of interest for its connection to the polymer condensation critical temperature, particularly for n → ∞. TB can be measured experimentally or computed for a given model macromolecule.
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