Article
Mathematics
Eric T. Chung, Yalchin Efendiev, Wing Tat Leung, Wenyuan Li
Summary: This work extends previous research on developing partially explicit methods for linear multiscale problems to nonlinear problems, proposing a splitting approach and deriving a stability condition that requires contrast-independent spaces for slow components of the solution. Numerical results show that the proposed methods provide results similar to implicit methods with a time step independent of the contrast.
Article
Chemistry, Multidisciplinary
Benjamin W. J. Chen, Xinglong Zhang, Jia Zhang
Summary: Machine learning interatomic potentials, combined with active learning, enable fast and accurate modelling of solvents in catalytic reactions. This approach accelerates molecular dynamics simulations and accurately predicts key catalytic quantities, opening up possibilities for studying solvated catalysts.
Article
Environmental Sciences
D. A. Bass, B. R. McFadden, M. Costanigro, K. D. Messer
Summary: The study found that respondents have negative implicit attitudes towards recycled water compared to conventional water and tap water compared to bottled water. Although recycled water is considered a more sustainable option, tap water and food grown with recycled water are believed to be less healthy and less tasty.
WATER RESOURCES RESEARCH
(2022)
Article
Chemistry, Physical
Anthony J. J. Cooper, Michael P. P. Howard, Sanket Kadulkar, David Zhao, Kris T. T. Delaney, Venkat Ganesan, Thomas M. M. Truskett, Glenn H. H. Fredrickson
Summary: We have developed a multiscale simulation model for predicting solute diffusion through porous triblock copolymer membranes. The model combines self-consistent field theory (SCFT) and on-lattice kinetic Monte Carlo (kMC) simulations. Solvation is simulated in SCFT by constraining the glassy membrane matrix while relaxing the brush-like membrane pore coating against the solvent. The kMC simulations capture the resulting solute spatial distribution and concentration-dependent local diffusivity in the polymer-coated pores.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Psychology, Multidisciplinary
Mira Schwarz, Kai Hamburger
Summary: Despite the focus on visual perception, recent research has shown that humans can use their sense of smell for orientation, especially when processed implicitly.
FRONTIERS IN PSYCHOLOGY
(2023)
Article
Multidisciplinary Sciences
Jun Gong, Juling Zhang, Wenqiang Guo, Zhilong Ma, Xiaoyi Lv
Summary: A new short text classification method is proposed based on explicit and implicit multiscale weighting semantic information interaction. The method utilizes word vector model, convolutional neural networks, and long short-term memory to obtain the explicit and implicit representations of short text. A multiscale convolutional neural network is then used to obtain the explicit and implicit multiscale weighting semantics. Experimental results demonstrate that this method outperforms existing short text classification algorithms and models on multiple datasets.
Article
Mathematics, Applied
Dmitry Ammosov, Aleksandr Grigorev, Sergei Stepanov, Aleksei Tyrylgin
Summary: In this paper, a new approach based on hybrid explicit-implicit learning (HEI) is proposed to solve the poroelasticity problem in a fractured medium. The spatial approximation is done using the finite element method with linear basis functions, while the time approximation is achieved through an explicit-implicit scheme. The method incorporates fixed strain and fixed stress splitting schemes to simplify the calculations.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
(2023)
Article
Chemistry, Multidisciplinary
Yifan Wang, Jake Kalscheur, Elvis Ebikade, Qiang Li, Dionisios G. Vlachos
Summary: This paper introduces a graph-based multiscale modeling framework for generating and visualizing lignin structures. Combining experimental characterization techniques and computer models, the framework helps researchers understand the structural properties of lignin and guides lignin utilization and kinetics modeling.
JOURNAL OF CHEMINFORMATICS
(2022)
Article
Mathematics, Applied
D. A. Ammosov, S. P. Stepanov, A. A. Tyrylgin, N. V. Malysheva, L. S. Zamorshchikova
Summary: In this paper, a new mathematical model of language interactions considering bilingualism is proposed. The model incorporates diffusive and convective language spreads with language exchange terms, resulting in a coupled system of partial differential equations. A finite element approximation and a partial learning approach using a Deep Neural Network are developed for the mathematical model. The numerical results demonstrate that the proposed approach achieves good accuracy while reducing computational costs.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
(2023)
Article
Computer Science, Information Systems
Jianfei Wang, Wen Cao
Summary: In the era of big data, a novel multiscale spatiotemporal correlation method is proposed to capture and quantify the uncertainty of spatiotemporal information. The method categorizes spatiotemporal information into explicit and implicit types based on uncertainty levels, and employs spatiotemporal cubes and a benchmark scale to interpret and determine the certainty of each spatiotemporal item. The experimental results demonstrate the effectiveness of the proposed method in capturing spatiotemporal implicit information and enabling better utilization of multiscale spatiotemporal data, providing valuable insights for identifying novel objects and associations.
ISPRS INTERNATIONAL JOURNAL OF GEO-INFORMATION
(2023)
Article
Chemistry, Multidisciplinary
Farzaneh Mohajerani, Botond Tyukodi, Christopher J. Schlicksup, Jodi A. Hadden-Perilla, Adam Zlotnick, Michael F. Hagan
Summary: In this study, computer simulations and analysis were used to reveal the assembly process of hepatitis B virus (HBV) and the mechanism of capsid polymorphism. The findings are important for understanding the HBV lifecycle and developing new antiviral drugs.
Review
Endocrinology & Metabolism
Jose Manuel Garcia-Aznar, Gabriele Nasello, Silvia Hervas-Raluy, Maria Angeles Perez, Maria Jose Gomez-Benito
Summary: The mechanical environment plays a crucial role in regulating the properties and adaptive behavior of bone tissue. Changes in mechanical environment can induce significant effects on bone response, implant design, and scaffold-driven bone regeneration.
Article
Engineering, Chemical
Gregor D. Wehinger, Matteo Ambrosetti, Raffaele Cheula, Zhao-Bin Ding, Martin Isoz, Bjarne Kreitz, Kevin Kuhlmann, Martin Kutscherauer, Kaustav Niyogi, Jeroen Poissonnier, Romain Reocreux, Dominik Rudolf, Janika Wagner, Ronny Zimmermann, Mauro Bracconi, Hannsjoerg Freund, Ulrike Krewer
Summary: This paper reports the results of a perspective workshop discussing the current status and future needs for multiscale modeling in reaction engineering. The research topic is highly challenging and interdisciplinary in the chemical engineering community. The paper highlights recent achievements, challenges, and future needs in various areas such as reactors and cells, heterogeneous catalytic processes, and coupling first-principles kinetic models with CFD simulations.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2022)
Article
Mathematics
Aleksei Tyrylgin, Sergei Stepanov, Dmitry Ammosov, Aleksandr Grigorev, Maria Vasilyeva
Summary: In this paper, a new method based on hybrid explicit-implicit learning is proposed to solve the poroelasticity problem in dual continuum heterogeneous media. The method utilizes deep neural network to learn the implicit part of the flow and combines it with discrete empirical interpolation method and proper orthogonal decomposition for linear interpolation. The results demonstrate fast and accurate predictions.
Article
Engineering, Chemical
Haolan Tao, Gong Chen, Cheng Lian, Honglai Liu, Marc-Olivier Coppens
Summary: This article presents a new theoretical framework for ion transport in nanoporous materials, combining molecular dynamics simulations with the effective medium approximation. It highlights the enhanced ion transport through strong confinement and dominant surface properties at the nanoscale, and the significant effects of electric double layer overlap and ion-water interaction on ion distribution, flux, and conductance of electrolytes.
Article
Materials Science, Multidisciplinary
Zoltan Hato, Jadran Vrabec, Tamas Kristof
Summary: Through classical molecular dynamics simulation, it was found that the curling behavior of kaolinite nanolayers is influenced by force field details and interaction treatment, potentially resulting in two curling directions.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Nanoscience & Nanotechnology
David Fertig, Dezso Boda, Istvan Szalai
Summary: The study systematically investigates the dynamics of chain formation in electrorheological fluids using Brownian dynamics simulations. It demonstrates that the formation of shorter and longer chains corresponds to specific time constants. By expressing system parameters in reduced units and considering the possibility of particle-particle polarization, the study reveals previously overlooked aspects of the system's behavior.
Article
Chemistry, Physical
Zsofia Sarkadi, David Fertig, Zoltan Hato, Monika Valisko, Dezso Boda
Summary: Scaling of the behavior of a nanodevice involves a unique and smooth function of a scaling parameter, with the Dukhin number serving as an appropriate parameter for certain limits. The non-linear dependence of selectivities on system parameters necessitates the use of alternative scaling parameters in different limits of nanopore length.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Tamas Kristof, Dora Bucsai
Summary: Selective separation of aggressive hydrogen sulphide gas from industrial streams using all-silica zeolites is important environmentally and economically. Smaller pore size zeolites showed remarkable separation performances under real ambient conditions, and there is a connection between adsorption selectivities and framework structural properties.
MOLECULAR SIMULATION
(2022)
Article
Electrochemistry
Zoltan Lukacs, David Baccilieri, Jeno Hancsok, Tamas Kristof
Summary: This study presents a new model for evaluating Electrochemical Impedance Spectroscopy data, which can accurately estimate the polarization resistance and double layer capacitance from experimental data.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Physical
David Fertig, Zsofia Sarkadi, Monika Valisko, Dezso Boda
Summary: The study examines the rectification behavior of bipolar nanopores using the Nernst-Planck equation coupled to the Local Equilibrium Monte Carlo method. A single scaling parameter is proposed to describe how system parameters such as pore length, voltage, and surface charge density influence the behavior of the pore.
MOLECULAR SIMULATION
(2022)
Article
Chemistry, Physical
Dirk Gillespie, Monika Valisko, Dezso Boda
Summary: The new theory MCSA for the electrostatic component of the chemical potential in homogeneous electrolytes models interactions between ions' screening clouds, contributing substantially at molar concentrations and being accurate even in low dielectric constants. Different from Debye-Huckel and MSA theories, the MCSA has simpler formulas and is qualitatively more accurate, especially when there is ion size asymmetry.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Johan S. Hoye, Dirk Gillespie
Summary: The Mean Spherical Approximation (MSA) is a commonly used thermodynamic theory for computing the energetics of ions in the primitive model. This paper derives a complete MSA formulation, which shows a qualitative improvement over previous versions. Additionally, the assumption of global charge neutrality in MSA is not strictly necessary, making it valid for systems close to neutrality.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Electrochemistry
Ruben J. J. Tomlin, Tribeni Roy, Toby L. L. Kirk, Monica Marinescu, Dirk Gillespie
Summary: In this study, the dynamics of ionic liquids in a thin slit pore geometry are investigated. A simplified model is derived to compare different ionic liquids and electrode pore sizes at low numerical cost. The inclusion of electrostatic effects beyond mean-field is found to qualitatively change the relationship between characteristic response time and pore width.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Eva Mako, Zsofia Sarkadi, Zoltan Hato, Tamas Kristof
Summary: Experimental and molecular simulation analyses were used to study different types of kaolinite-APTES intercalation complexes, characterizing their real structures. The effects of various factors on the formation of these complexes were examined.
APPLIED CLAY SCIENCE
(2023)
Article
Biophysics
Dirk Gillespie
Summary: This article introduces an algorithm for solving the intracellular diffusive movement of molecular substances, which combines dynamic time stepping and operator splitting techniques. The algorithm is efficient, accurate, and applicable to cases with nanometer-sized compartments that require higher spatial resolution.
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Nathalia Salles Vernin, Dirk Gillespie
Summary: This study investigates the role of divalent ions in charge regulation by coupling charge regulation with classical density functional theory (DFT). It is found that the size of divalent ions has significant consequences on surface charge density and should not be neglected. At low concentrations, ion correlations play a second-order but non-negligible role; at high concentrations, ion correlations play a dominant role by creating charge inversion.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Thermodynamics
Monika Valisko, Dezso Boda
Summary: Although Huckel proposed the idea of using a concentration dependent dielectric constant to compute activity coefficients of ions in electrolytes in 1925, significant modeling studies were not published until after 2010 when the II+IW theory was introduced. This theory splits the excess chemical potential into two terms corresponding to ion-ion interactions and ion-water interactions. This review discusses various issues related to the theory and its application in a broader context.
FLUID PHASE EQUILIBRIA
(2023)
Article
Chemistry, Physical
Zsofia Sarkadi, David Fertig, Monika Valisko, Dezso Boda
Summary: The scaling behavior of a nanodevice is determined by the appropriate combination of device parameters. In this study, we obtained the Dukhin number from first principles and generalized it to electrolytes with multivalent ions in the nanotube limit. Our results show that grand canonical Monte Carlo simulations and Poisson-Boltzmann theory produce similar results, with deviations caused by correlations between ions beyond the mean-field level of the theory. This deviation occurs in electrolytes with charge inversion, such as 2:2 and 3:1 electrolytes.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Physics, Fluids & Plasmas
David Fertig, Derso Boda, Istvan Szalai
Summary: In this study, Brownian dynamics simulations were used to investigate the relative permittivity of electrorheological fluids under various applied electric fields. As a strong electric field is applied, ER spheres organize into chains and assemblies, causing an increase in relative permittivity due to mutual polarization. The simulations revealed characteristic time constants associated with chain formation and aggregation processes, with overall results similar to those obtained experimentally by Horvath and Szalai.
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)