Article
Chemistry, Physical
Kengo Takemoto, Yoshiki Ishii, Hitoshi Washizu, Kang Kim, Nobuyuki Matubayasi
Summary: The nematic-isotropic phase transition of 4-cyano-4'-pentylbiphenyl was simulated using the generalized replica-exchange method, and compared with the temperature replica-exchange method. The results showed that the generalized replica-exchange method was effective in sampling configurations around the transition temperature and exhibited a bimodal distribution of the order parameter, while the temperature replica-exchange method was ineffective due to the energy gap between the nematic and isotropic phases.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Aditya Kumar, Abhijit Chatterjee
Summary: We introduce a probabilistic microkinetic modeling (MKM) framework that integrates the short-ranged order (SRO) evolution of adsorbed species on a catalyst surface. The model incorporates adsorbate-adsorbate interactions, surface diffusion, adsorption, desorption, and catalytic reaction processes using a system of ordinary differential equations. By accurately describing the adspecies ordering/arrangement with SRO parameters and utilizing the reverse Monte Carlo (RMC) method, the relevant local environment probability distributions are extracted and applied to the MKM. The resulting reaction kinetics is comparable to the kinetic Monte Carlo (KMC) method but with significantly faster computational time.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Jan Kessler, Francesco Calcavecchia, Thomas D. Kuehne
Summary: Inspired by the universal approximation theorem and the widespread adoption of artificial neural network techniques, feed-forward neural networks are proposed as a general purpose trial wave function for quantum Monte Carlo simulations of continuous many-body systems. The accuracy of the trial wave functions was demonstrated by studying an exactly solvable model system of two trapped interacting particles and the hydrogen dimer. The whole many-body wave function can be represented by a neural network for simple model systems, while the antisymmetry condition of non-trivial fermionic systems is incorporated by means of a Slater determinant.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Polymer Science
Emily Y. Lin, Amalie L. Frischknecht, Robert A. Riggleman
Summary: Recent studies have shown that polymer-nanoparticle composites with ultra-high NP loading exhibit remarkable mechanical properties, and molecular dynamics simulations reveal that changes in polymer dynamics depend on the number of NPs in contact with a polymer segment, demonstrating a high level of dynamic heterogeneity in PNCs with ultra-high NP loading.
Review
Chemistry, Multidisciplinary
Ke Li, Nam Van Tran, Yuqing Pan, Sheng Wang, Zhicheng Jin, Guoliang Chen, Shuzhou Li, Jianwei Zheng, Xian Jun Loh, Zibiao Li
Summary: Vitrimers are innovative polymers with mechanical and dynamic features, as well as recyclability. This review provides an overview of the fundamental principles and behavior of vitrimer materials, explores recent advancements in computational design using molecular dynamics and density functional theory, and analyzes the challenges and future directions for the field.
Article
Physics, Multidisciplinary
Asim Ghosh, Suchismita Banerjee, Sanchari Goswami, Manipushpak Mitra, Bikas K. Chakrabarti
Summary: In light of recent reports on global wealth inequality, this study investigates if kinetic exchange models can capture the concentration of wealth in the hands of a few individuals as the market size increases. The Chakraborti and Banerjee models are examined, with tax redistribution impacting wealth distribution in the steady state. Simulation results show that random exchanges and the Goswami-Sen model prevent wealth condensation phenomena. This study explores the statistical features of these intriguing models.
Article
Energy & Fuels
Armaghan Cheema, M. F. Shaaban, Mahmoud H. Ismail
Summary: Stochastic PV modeling is essential for future renewable power generation, with one prevalent issue being dust accumulation on PV panels. This study introduces a dynamic model incorporating a Markov chain model to account for dust accumulation in the PV output power profile, helping investors decide on system size and cleaning frequency.
Article
Polymer Science
Jiang Zhang, Wenbing Hu
Summary: The effects of specific chain-end hydrogen-bonding interactions on the once-folding crystallization of 16-mers in PEG were investigated. It was found that these interactions have little influence on the kinetics of nucleation and lateral growth, but create a significant gap at the growth front, leading to the double-lamella phenomenon. The chain-end hydrogen-bonding interactions are abundant at the surfaces of once-folded lamellar crystals, enhancing their metastability and hindering their thickening into chain-extended crystals. Additionally, intra- and inter-molecular secondary nucleation at the folded and extended growth fronts exhibit different growth rate dependencies on the interaction strengths. The study reveals the role of specific chain-end interactions in PEG crystallization.
Article
Materials Science, Multidisciplinary
Sang -Ho Oh, Matae Lee, Byeong-Joo Lee
Summary: Prediction of microstructure evolution is significant for designing structural materials, with grain growth being the most fundamental and crucial factor determining mechanical properties. Although the Monte Carlo Potts simulation model is widely used due to its high computational efficiency, it has limitations in quantitatively predicting practical processes due to the limited understanding of variable meanings. Efforts have been made to assign realistic physical meaning to variables, and the temperature dependence problem in time conversion has been resolved by incorporating temperature and energy values.
MATERIALS & DESIGN
(2023)
Article
Multidisciplinary Sciences
Alicia N. M. Kraay, Kristin N. Nelson, Conan Y. Zhao, David Demory, Joshua S. Weitz, Benjamin A. Lopman
Summary: The study found that widespread serological testing during the COVID-19 pandemic could not only reduce the number of deaths, but also slow down subsequent waves of transmission, increase social interaction levels, and remain relevant in the face of emerging new variants.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Dilimulati Aierken, Michael Bachmann
Summary: We systematically investigate the effect of bending stiffness on the ground-state conformations of semiflexible polymers. The formation of different conformations depends strongly on the strength of the bending restraint, as observed through detailed analysis of contact and distance maps.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Adam R. Hill, Pablo Cubillas, James T. Gebbie-Rayet, Mollie Trueman, Nathan de Bruyn, Zulaikha al Harthi, Rachel J. S. Pooley, Martin P. Attfield, Vladislav A. Blatov, Davide M. Proserpio, Julian D. Gale, Duncan Akporiaye, Bjornar Arstad, Michael W. Anderson
Summary: CrystalGrower is a simulation tool that can model both crystal habits and nanoscale surface topography simultaneously, suitable for crystal growth simulation under variable supersaturation conditions. The tool is based on nanoscale coarse graining, faithfully reproducing the characteristics of crystals under low supersaturation or undersaturation conditions, and can simulate screw dislocations and internal point defects as well.
Article
Engineering, Chemical
Botagoz Zhakisheva, Juan Jose Gutierrez-Sevillano, Sofia Calero
Summary: We investigated the effect of aluminum T-position on the heat of adsorption of ammonia and water in MOR, MFI, and FAU zeolites. The results show that the T3 position has a noticeable variation for both molecules and ammonia has the strongest interaction with zeolite in this position. MFI type zeolite is also sensitive to the Al-position, especially in the case of ammonia adsorption. FAU zeolite, on the other hand, is insensitive to T-positions and has almost constant heats of adsorption for water and ammonia.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Environmental Sciences
Amin Mohammadpour, Mohammad Reza Samaei, Mohammad Ali Baghapour, Hamzeh Alipour, Siavash Isazadeh, Abooalfazl Azhdarpoor, Amin Mousavi Khaneghah
Summary: Excessive nitrate consumption can have potential health risks for humans. This study examined nitrate concentrations in cow milk samples from different farming systems in Iran and used various methods to assess health risks. The results showed that children are more vulnerable to nitrate-related health threats, and the interaction between nitrate concentration and consumption rate plays a significant role. Gaussian Naive Bayes algorithm was optimal for predicting health risks in children, while eXtreme Gradient Boosting algorithm was optimal for adults.
ENVIRONMENTAL POLLUTION
(2024)
Article
Chemistry, Physical
Samra Amamra, Brahim Djellouli, Hayet Elkolli, Yacine Benguerba, Alessandro Erto, Marco Balsamo, Barbara Ernst, Djafer Benachour
Summary: This study focuses on the encapsulation/adsorption of sodium diclofenac on hydrotalcite cationic clays, exploring the mechanisms and influencing factors. Experimental data and various techniques confirm a strong interaction between sodium diclofenac and hydrotalcite.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Polymer Science
Ryszard Szymanski
MACROMOLECULAR THEORY AND SIMULATIONS
(2015)
Article
Chemistry, Physical
R. Szymanski, S. Sosnowski, L. Maslanka
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Polymer Science
Ryszard Szymanski, Stanislaw Sosnowski, Marek Cypryk
MACROMOLECULAR THEORY AND SIMULATIONS
(2016)
Article
Polymer Science
Ryszard Szymanski, Stanislaw Sosnowski
Article
Polymer Science
Grzegorz Lapienis, Ryszard Szymanski
Article
Polymer Science
Grzegorz Lapienis, Ryszard Szymanski, Marek Cypryk
Article
Polymer Science
Ryszard Szymanski, Stanislaw Sosnowski
Article
Chemistry, Physical
R. Szymanski, S. Sosnowski
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Polymer Science
R. Szymanski, S. Sosnowski, M. Cypryk
MACROMOLECULAR THEORY AND SIMULATIONS
(2017)
Article
Polymer Science
Ryszard Szymanski, Stanislaw Sosnowski
MACROMOLECULAR THEORY AND SIMULATIONS
(2018)
Article
Polymer Science
Krzysztof Kaluzynski, Piotr Lewinski, Julia Pretula, Ryszard Szymanski, Stanislaw Penczek
Article
Chemistry, Physical
R. Szymanski, S. Sosnowski
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Polymer Science
Ryszard Szymanski
Summary: In some RDRP processes, the observed phenomenon is explained by a new hypothesis proposing that interaction between the growing radical and RDRP deactivator results in two types of radicals, contrary to the explanation provided by Ballard and Asua.
MACROMOLECULAR THEORY AND SIMULATIONS
(2021)
Article
Polymer Science
Stanislaw Sosnowski, Ryszard Szymanski, Francesca Lorandi, Mateusz Olszewski, Julian Sobieski, Rongguan Yin, Michael R. Bockstaller, Krzysztof Matyjaszewski
Summary: Numerical simulations showed that statistical copolymers with 1:1 BA/MMA composition have the highest contribution of alternating sequences, while batch ATRP of a 1:1 BA/MMA mixture generates gradient copolymers with diminished fraction of alternating sequences. A method for preparing statistical BA/MMA copolymers with the highest fraction of alternating sequences through normal ATRP copolymerization with MMA feeding was proposed to maximize the amount of alternating sequences in the copolymers.
Article
Engineering, Environmental
Stanislaw Sosnowski, Ryszard Szymanski
Summary: This study models the reversible and irreversible polymerization processes in nano-scale reactors using stochastic and deterministic simulations and mathematical equations. It predicts the kinetics of the process and characteristics of the products, and can facilitate the further development of little explored polymerization processes in nano-scale dispersions.
CHEMICAL ENGINEERING JOURNAL
(2022)