Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based calculations are rapidly becoming the gold-standard computational framework for bridging the gap between the wide range of length scales and time scales over which heterogeneous catalysis unfolds. 1p-KMC simulations provide accurate insights into reactions over surfaces, a vital step toward the rational design of novel catalysts. In this Perspective, we briefly outline basic principles, computational challenges, successful applications, as well as future directions and opportunities of this promising and ever more popular kinetic modeling approach.
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http://dx.doi.org/10.1063/5.0083251 | DOI Listing |
J Mol Model
January 2025
Processes, Materials and Environment Laboratory (LPME), Faculty of Sciences and Technology of Fez, Sidi Mohamed Ben Abdellah University, B.P. 2202, Fez, Morocco.
Context: Natural fluorapatite (FAP) has been investigated as an adsorbent for the removal of dyes such as methylene blue (MB) and crystal violet (CV) from aqueous solutions. Effective dye removal is crucial for water treatment, particularly for industrial wastewater containing toxic dyes. FAP, a naturally abundant material, was characterized using XRD, FTIR, and SEM analysis.
View Article and Find Full Text PDFRadiat Res
January 2025
Department of Radiation Oncology, Mayo Clinic, Rochester, Minnesota.
Variable relative biological effectiveness (RBE) of carbon radiotherapy may be calculated using several models, including the microdosimetric kinetic model (MKM), stochastic MKM (SMKM), repair-misrepair-fixation (RMF) model, and local effect model I (LEM), which have not been thoroughly compared. In this work, we compared how these four models handle carbon beam fragmentation, providing insight into where model differences arise. Monoenergetic and spread-out Bragg peak carbon beams incident on a water phantom were simulated using Monte Carlo.
View Article and Find Full Text PDFMed Phys
January 2025
Faculty of Physics, Astronomy and Applied Computer Science, Jagiellonian University, Kraków, Poland.
Background: Total-body (TB) Positron Emission Tomography (PET) is one of the most promising medical diagnostics modalities, opening new perspectives for personalized medicine, low-dose imaging, multi-organ dynamic imaging or kinetic modeling. The high sensitivity provided by total-body technology can be advantageous for novel tomography methods like positronium imaging, demanding the registration of triple coincidences. Currently, state-of-the-art PET scanners use inorganic scintillators.
View Article and Find Full Text PDFLangmuir
January 2025
Institute of Concrete Structures and Building Materials, Gotthard-Franz-Str. 3, Karlsruhe 76131, Germany.
This paper investigates the impact of varying humidity conditions on the carbonation depth in hardened cement paste using a 3-dimensional microscale kinetic Monte Carlo (kMC) approach. The kMC algorithm effectively simulates the carbonation process by capturing the interplay between CO diffusion and relative humidity at the microscale, providing insights into macro trends that align with historical models. The study reveals that the maximum carbonation depth is achieved at relative humidity levels between 55 and 65%, where the balance between water and CO diffusion is optimized.
View Article and Find Full Text PDFFront Pharmacol
January 2025
Department of Pharmacy, Children's Hospital of Fudan University, National Children's Medical Center, Shanghai, China.
Purpose: Rituximab has proven efficacy in children with idiopathic nephrotic syndrome (INS). However, vast majority of children inevitably experience relapse with B-cell repletion, necessitating repeat course of rituximab, which may increase the risk of adverse effects. The timing of additional dosing and optional dosing regimen of rituximab in pediatric patients with INS have yet to be determined.
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