Review
Chemistry, Multidisciplinary
Wenbo Xie, Jiayan Xu, Jianfu Chen, Haifeng Wang, P. Hu
Summary: Microkinetic modeling based on density functional theory energies is essential for understanding heterogeneous catalysis. However, the quantitative reliability of traditional microkinetic models is often insufficient due to limitations in accurately estimating energy inputs and considering surface coverage effects. In this Account, the authors present recent advances in refining microkinetic modeling predictions, including the development of the CATKINAS software, a molecular dynamics method for obtaining energy changes, and the consideration of surface coverage effects. These advances improve the quantitative understanding and accuracy of microkinetic modeling in heterogeneous catalysis.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Engineering, Mechanical
S. Li, A. Kolivand, Z. Shi, A. Anisetti
Summary: This study proposes a modeling methodology to describe the tribo-dynamic behavior of generic point contacts with surface defect/failure excitation. Experimental tests using a twin-disk contact set-up show that the passage of an artificial surface defect through the lubricated contact zone leads to fluctuations in contact force, dynamic relative displacement, and velocity. These dynamic responses affect the lubrication film thickness and flow, altering the tribological performance that governs the contact force. Computational simulations demonstrate fairly accurate predictions compared to measured acceleration signals.
NONLINEAR DYNAMICS
(2023)
Article
Nanoscience & Nanotechnology
Yuhang Li, Dong Wang, Zhengchen Liang, Lingxiao Zeng, Wenxue Li, Peng Xie, Qi Ding, Hong Zhang, Peter Schaaf, Wei Wang
Summary: This study proposes a realistic 3D modeling method for black silicon-based multistacked nanostructures and successfully connects it with the experimental optical response. Far-field calculations reproduce the experimental reflectance spectra, while near-field analysis identifies different types of hotspots and shows their sensitivity to field enhancement. The simulated near-field property is used to examine the measured surface-enhanced Raman scattering response.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Edwin B. Clatworthy, Simona Moldovan, Kalthoum Nakouri, Stoyan P. Gramatikov, Francesco Dalena, Marco Daturi, Petko St. Petkov, Georgi N. Vayssilov, Svetlana Mintova
Summary: This study directly visualizes the structural flexibility of a high-aluminum nano-sized RHO zeolite using in situ TEM for the first time. Variable temperature experiments observe the physical expansion of nanocrystals in response to changes in guest-molecule chemistry and temperature. Operando FTIR spectroscopy complements the observations and verifies the nature of adsorbed CO2 and structural changes at high temperatures. Quantum chemical modeling substantiates the effect of cation mobility and CO2 on the flexibility behavior of the structure. The results demonstrate the combined influences of temperature and CO2 on the structural flexibility consistent with experimental observations.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Engineering, Electrical & Electronic
Yinqian Guo, Hongtao Zhang
Summary: This paper proposes a 3D boundary model to analyze the handover performance of aerial users considering the shadow fading effect in two-tier HetNets. By exploring the positional relationship between straight line and hemispherical shell boundaries, the calculation of handover events probabilities under trigger conditions are transformed to the relationship between time-to-trigger and during time inside 3D boundary. Theoretical results show that the handover failure probability and ping-pong probability drop significantly when H = 20m.
IEEE TRANSACTIONS ON VEHICULAR TECHNOLOGY
(2023)
Article
Engineering, Electrical & Electronic
A. Alakhras, D. A. McNamara
Summary: The paper describes the application of a shape synthesis process for electrically-small three-dimensional conducting surface antennas, which utilizes a computational electromagnetics engine and a genetic optimization algorithm to shape the antenna until a self-resonant structure is produced that meets the performance requirements. Various examples of successfully shape-synthesized 3D antennas are discussed.
ELECTRONICS LETTERS
(2021)
Article
Optics
Li-Lan Tian, Yao Li, Zhou Yin, Lei Li, Fan Chu
Summary: A fast response electrically controlled liquid crystal (LC) lens array is introduced, which adopts a double LC layer structure for achieving fast response. Experimental results demonstrate that the focal length of the LC lens array can be continuously adjusted by low driving voltage, and the switching between 2D display and 3D display exhibits a fast response time.
Article
Engineering, Chemical
Behnam Keshavarzi, Thomas Krause, Sidra Sikandar, Karin Schwarzenberger, Kerstin Eckert, Marion B. Ansorge-Schumacher, Sascha Heitkam
Summary: This study investigates the enrichment of bovine serum albumin protein through foam fractionation. Experiments and numerical simulations were conducted to analyze the recovery and grade of the extract. The results showed that foam coalescence accelerates liquid drainage, leading to a drier extract and higher protein enrichment. The simulation model successfully reproduced the experimental results within a reasonable error range, providing a useful tool for optimization and up-scaling of protein foam fractionation.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Physics, Multidisciplinary
Yan-Wei Li, Yugui Yao, Massimo Pica Ciamarra
Summary: Through numerical simulations, it was found that the plastic length scale of particles vanishes linearly with temperature and controls the super-Arrhenius temperature dependence of relaxation time. Additionally, the plastic length scale of individual particles correlates with their typical displacement at relaxation time, while local elastic response only correlates with dynamics on the vibrational timescale.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Benedikt Zerulla, Marjan Krstic, Dominik Beutel, Christof Holzer, Christof Woell, Carsten Rockstuhl, Ivan Fernandez-Corbaton
Summary: Recent advances in fabrication techniques in nanoscience and molecular materials have opened up new possibilities for tailoring material properties in silico. Accurate and computationally efficient theoretical models are crucial for designing new materials and interpreting experimental results. This paper presents a multi-scale approach that combines quantum mechanical molecular simulations with solution of Maxwell's equations to compute the electromagnetic response of macroscopic devices containing molecular materials, providing insights into experimental results.
ADVANCED MATERIALS
(2022)
Article
Physics, Condensed Matter
Amit Kumar Naiya
Summary: This study analyzed the dielectric spectra of polycrystalline Sr0.98Mn0.02TiO3 under different perturbing electric fields cooled under various magnetic fields, identifying two relaxations caused by reorientation of Mn-Sr(2+) dipoles.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Energy & Fuels
Huaiguang Xiao, Lei He, Yanlong Zheng, Shang Yan
Summary: This study adopts a deep learning method to generate 3D digital models for six types of granites, and compares them with natural granites to evaluate their characterization ability. The results show high texture and geometric similarities between the digital models and natural granites. It is also demonstrated that 3D homogeneous or 2D heterogeneous models cannot accurately represent the mechanical properties of complex 3D heterogeneous models. The second-order digital model is found to effectively characterize the mechanical properties of the first-order digital model.
GEOMECHANICS AND GEOPHYSICS FOR GEO-ENERGY AND GEO-RESOURCES
(2022)
Article
Materials Science, Multidisciplinary
Manuel I. Diaz, Jong E. Han, Camille Aron
Summary: Motivated by the resistive switchings in transition-metal oxides induced by a voltage bias, this study investigates the far-from-equilibrium dynamics of an electric-field-driven strongly correlated model. It reveals that the electric field can drive both metal-to-insulator and insulator-to-metal transitions, and these transitions can be unified in a single framework once the excitations are accounted for in terms of an effective temperature.
Article
Computer Science, Software Engineering
Marianna Miola, Daniela Cabiddu, Simone Pittaluga, Michela Mortara, Marino Vetuschi Zuccolini, Gianmario Imitazione
Summary: This paper focuses on the volumetric representation of geophysical and geotechnical data, specifically addressing the modeling and analysis of underwater deposits. The study presents an automated process for generating subsurfaces and volumes defining sub-seabed deposits, using relevant morphological features from seismic data. The methodology utilizes geostatistics to simplify and refine input data, improving the quality of the final 3D tetrahedral mesh. The developed approach supports geological analysis and planning of future engineering activities.
COMPUTERS & GRAPHICS-UK
(2022)
Review
Chemistry, Physical
Dongxiao Chen, Cheng Shang, Zhi-Pan Liu
Summary: Heterogeneous catalysis plays a crucial role in chemistry. Recent developments in machine learning techniques have opened up new possibilities for understanding complex catalytic systems through atomic simulations. This review discusses the history of atomic simulations in catalysis and highlights the shift towards using machine learning potentials for efficient calculations. The authors present their advanced methods that combine machine learning potentials with global optimization strategies to resolve complex structures and reaction networks, and also discuss the future outlook of atomic simulations in catalysis.
NPJ COMPUTATIONAL MATERIALS
(2023)
Review
Biochemistry & Molecular Biology
Semyon Mareev, Andrey Gorobchenko, Dimitri Ivanov, Denis Anokhin, Victor Nikonenko
Summary: Artificial ion-exchange and charged membranes are self-organizing nanomaterials made from macromolecules, which have various applications in separation processes, energy, and chlore-alkali production. This review focuses on modeling the transport of ions and water in charged membranes, with an emphasis on power generation systems. The structural elements, governing equations, and commonly used theories and assumptions are briefly described and analyzed, with a focus on recent models for proton-exchange membranes in fuel cells and membranes used in reverse electrodialysis.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Evgeniia Pasechnaya, Kseniia Tsygurina, Maria Ponomar, Daria Chuprynina, Victor Nikonenko, Natalia Pismenskaya
Summary: The application of electrodialysis for tartrate stabilization and reagent-free acidity correction of wine and juices is of increasing interest. This study tested and evaluated the suitability and fouling of different membranes (CJMC-3, CJMA-3, CSE, ASE) for these processes. The study also analyzed the chemical composition, fouling, and performance changes of the membranes before and after electrodialysis.
Article
Engineering, Chemical
A. V. Kovalenko, V. V. Nikonenko, N. O. Chubyr, M. Kh. Urtenov
Summary: The paper explores the limitations of electrodialysis (ED) in very dilute feed solutions, and presents the results of first principles modeling on this process. The modeling takes into account water dissociation-recombination reactions and considers a 1D and 2D model. The study shows that dissociation-recombination reactions can cause the appearance of a space charge region in the desalination chamber and discusses the interplay between chemical reactions and space charge.
Article
Electrochemistry
Anton E. Kozmai, Semyon A. Mareev, Dmitrii Yu. Butylskii, Valentina D. Ruleva, Natalia D. Pismenskaya, Victor V. Nikonenko
Summary: This paper investigates the influence of membrane/electrode surface heterogeneity on the electrochemical behavior of membrane/electrode systems under current-induced concentration polarization. The low-frequency electrochemical impedance spectra of electrically heterogeneous ion-exchange membranes (IEMs) are studied both experimentally and theoretically. A 2D model is proposed to calculate these spectra, and the non-stationary ion transport through a heterogeneous membrane and two adjacent diffusion layers is analyzed. The impedance spectrum of a heterogeneous IEM is shown to exhibit a finite-length-Warburg-type impedance at low frequencies, and a nose-shaped element at relatively high frequencies, reflecting an increase in system resistance due to higher concentration polarization.
ELECTROCHIMICA ACTA
(2023)
Editorial Material
Biochemistry & Molecular Biology
Victor Nikonenko, Natalia Pismenskaya
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Engineering, Chemical
Baoying Wang, Junying Yan, Huangying Wang, Ruirui Li, Rong Fu, Chenxiao Jiang, Victor Nikonenko, Natalia Pismenskaya, Yaoming Wang, Tongwen Xu
Summary: A mechanically stable ionic liquid-based pore-filling anion-exchange membrane was fabricated by impregnating porous polytetrafluoroethylene with ionic liquid. It exhibited excellent transport performance for large-sized metallic anions, with a higher flux and lower area resistance compared to commercial membranes.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Andrey Kislyi, Ilya Moroz, Vera Guliaeva, Yuri Prokhorov, Anastasiia Klevtsova, Semyon Mareev
Summary: Anodes based on substoichiometric titanium oxide (Ti4O7), especially in the form of reactive electrochemical membranes (REMs) with large pore sizes (0.5-2 mm), have been proven to be highly efficient in the anodic oxidation of organic pollutants in aqueous solutions. In this study, a Ti4O7 particle anode with a granule size of 1-3 mm and forming pores of 0.2-1 mm was used for the oxidation of various organic acids and hydroquinone in aqueous solutions, achieving a high instantaneous current efficiency (ICE) of about 40% and a high removal degree of more than 99% even after 108 operating hours at 36 mA/cm².
Article
Biochemistry & Molecular Biology
Georgy S. Ganchenko, Maxim S. Alekseev, Ilya A. Moroz, Semyon A. Mareev, Vladimir S. Shelistov, Evgeny A. Demekhin
Summary: This paper presents theoretical and experimental investigations of the behavior of an electrolyte solution with three types of ions near an ion-selective microparticle. The experiments show that an enriched region with a high salt concentration appears near the particle when an electric field is turned on. This concentration jet behavior can be accurately described with the mathematical model of a far axisymmetric wake behind a body in a fluid flow.
Article
Biochemistry & Molecular Biology
Aminat Uzdenova, Anna Kovalenko, Evgeniy Prosviryakov, Makhamet Urtenov
Summary: This study theoretically investigates the effect of spacers on mass transfer in electromembrane systems using a two-dimensional mathematical model. It is found that the development of a Karman vortex street behind the spacer reduces concentration polarization and increases the transport of salt ions by alternately directing the solution flow from the core of the flow into the depleted diffusion layers near the ion-exchange membranes. The mathematical model consists of Nernst-Planck-Poisson and Navier-Stokes equations for the potentiodynamic regime. Comparing the current-voltage characteristics of the desalination channel with and without a spacer demonstrates a significant increase in mass transfer intensity due to the development of the Karman vortex street.
Article
Chemistry, Physical
D. Yu. Butylskii, S. A. Mareev, I. I. Ryzhkov, M. Kh. Urtenov, P. Yu. Apel, V. V. Nikonenko
Summary: This study presents the results of a theoretical analysis on the influence of electroosmotic flow on the electromigration and convective transport of competing ions. The findings reveal that even for coions of the membrane, the electroosmotic flow can cause the effective transport numbers of competing ions to exceed their values in solution.
MEMBRANES AND MEMBRANE TECHNOLOGIES
(2023)
Review
Chemistry, Multidisciplinary
Dmitrii Yu Butylskii, Lasaad Dammak, Christian Larchet, Natalia D. Pismenskaya, Victor V. Nikonenko
Summary: In recent years, the increasing demand for lithium has sparked significant interest in the recovery and extraction of this element. Many experts are working on developing more economical and environmentally friendly membrane technologies as alternatives to the existing reagent-based methods. This review provides an overview of traditional and prospective methods for lithium recovery, with a focus on membrane methods. The review examines experimental and theoretical aspects of membrane-based ion separation, discusses separation mechanisms and mathematical models, and compares the results of using commercial and laboratory-made membranes.
RUSSIAN CHEMICAL REVIEWS
(2023)
Article
Acoustics
Mikhail V. Golub, Ilya A. Moroz, Yanzheng Wang, Artur D. Khanazaryan, Kirill K. Kanishchev, Evgenia A. Okoneshnikova, Alisa N. Shpak, Semyon A. Mareev, Chuanzeng Zhang
Summary: A new type of acoustic metamaterials (AMMs) with crack-like voids at the interface between bars has been investigated. It was shown numerically that this novel AMMs can enable unidirectional propagation of guided waves. The AMM specimens, manufactured using additive manufacturing techniques and regular gluing, displayed band gaps in their vibrational properties in alignment with the numerically predicted values.
