Reformulation of existing Monte Carlo algorithms used in the study of grand canonical systems has yielded massive improvements in efficiency. Here we present an energy biasing scheme designed to address targeting issues encountered in particle swap moves using sophisticated algorithms such as the Aggregation-Volume-Bias and Unbonding-Bonding methods. Specifically, this energy biasing scheme allows a particle to be inserted to (or removed from) a region that is more acceptable. As a result, this new method showed a several-fold increase in insertion/removal efficiency in addition to an accelerated rate of convergence for the thermodynamic properties of the system.
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http://dx.doi.org/10.1021/acs.jctc.5b00466 | DOI Listing |
Proc Natl Acad Sci U S A
January 2025
Department of Civil and Environmental Engineering, The Hong Kong Polytechnic University, Hong Kong 999077, China.
CO mineralization, a process where CO reacts with minerals to form stable carbonates, presents a sustainable approach for CO sequestration and mitigation of global warming. While the crucial role of water in regulating CO mineralization efficiency is widely acknowledged, a comprehensive understanding of the underlying mechanisms remains elusive. This study employs a combined experimental and atomistic simulation approach to elucidate the intricate mechanisms governing moisture-driven carbonation kinetics of calcium-bearing minerals.
View Article and Find Full Text PDFJ Comp Eff Res
January 2025
Health Value, HE Department, C/Virgen de Aránzazu, 21, 28034, Madrid, Spain.
To estimate the cost-effectiveness of cetuximab in combination with radiotherapy compared with radiotherapy alone, for the treatment of locally advanced head and neck cancer patients in Spain. A probabilistic Markov model (second-order Monte Carlo simulation) with a five-year time horizon and quarterly Markov cycles was performed from the perspective of the Spanish National Health System (NHS). The additional cost and quality-adjusted life-year (QALY) gain per patient receiving radiotherapy in combination with cetuximab compared with radiotherapy alone was €4356 (95% CI: €4350-4362) and 0.
View Article and Find Full Text PDFIndian J Nucl Med
November 2024
Center for Research and Production of Radioisotopes, Dalat Nuclear Research Institute, Vietnam Atomic Energy Institute (VINATOM), Da Lat City, Lam Dong Province, Vietnam.
Aims: This study aimed to evaluate the principal technical characteristics of a well-type gas-filled ionization chamber dose calibrator used in measuring radiopharmaceutical activity, namely accuracy, repeatability, and linearity. Furthermore, this work also explored the correlation between the device's response and the position and volume of the radiopharmaceutical I-131.
Materials And Methods: Experimental measurements were conducted on the ATOMLAB 500 dose calibrator using NIST traceable Cs-137 source to determine the accuracy and repeatability.
Sci Rep
January 2025
College of Safety Science and Engineering, Liaoning Technical University, Fuxin, 123000, Liaoning, China.
The abandoned coal in goaf will adsorb the gases ethylene (CH) and acetylene (CH) produced by coal oxidation, which makes the concentration data of the indicator gas inaccurate. Therefore, the adsorption law of coal and CH and CH gas is explored. The macromolecular structure model of coal was established and optimized by simulation, and the gas adsorption process was simulated by means of grand canonical Monte Carlo method.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Chemical Engineering, IIT Gandhinagar, Gandhinagar, Gujarat 382055, India.
We compare the structures of polymer globules, composed of flexible polymer chains, with liquid droplets made of nonbonded monomers of the same polymer in poor solvents. This comparison is performed in three different poor solvents, with and without the addition of cosolvents. Molecular dynamics simulations are used to analyze the properties of the polymer globules, while semigrand canonical Monte Carlo simulations are used to form metastable liquid droplets of nonbonded monomers through homogeneous nucleation in the same solvents.
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