Article
Mechanics
Tao Chen, Xin Wen, Lian-Ping Wang, Zhaoli Guo, Jianchun Wang, Shiyi Chen, Dauren B. Zhakebayev
Summary: In this paper, a Boltzmann-equation-based mesoscopic model is implemented to simulate 3D forced compressible isotropic turbulence. The simulation results validate the reliability and potential of the DUGKS method for simulating compressible turbulence.
Article
Chemistry, Physical
Weige Liang, Tao Liu, Chi Li, Qingshan Wang
Summary: In this paper, a novel and unified model for studying the vibration of cylindrical shells is presented. The model combines the three-dimensional elastic theory and the Carrera Unified Formulation, enabling accurate prediction of vibrational behavior under arbitrary boundary conditions. The model utilizes expansion of displacements using Chebyshev polynomials and Taylor series, as well as introduction of artificial boundary surface springs and coupling springs. The approach is validated through comparison with existing results and finite element analysis, and simulation results of frequency features are presented. The comprehensive model and simulation results contribute to advancements in the field of structural engineering.
Article
Mechanics
Guochao Fan, Wenwen Zhao, Shaobo Yao, Zhongzheng Jiang, Weifang Chen
Summary: In order to improve the efficiency of the unified gas-kinetic wave-particle (UGKWP) method in hypersonic rarefied non-equilibrium flows, the first application of the three-dimensional UGKWP method to multiple graphics processing unit (GPU) devices is presented in this study. The method employs cell and particle paralleling strategies for wave and particle evolution, respectively, and utilizes GPU devices for computation, resulting in significant speedup compared to CPU devices. The performance comparisons demonstrate that GPU devices outperform their CPU counterparts in computationally demanding tasks.
Article
Engineering, Environmental
Xiaojian Yang, Yufeng Wei, Wei Shyy, Kun Xu
Summary: The gas-solid particle two-phase flow in a fluidized bed is studied using a multi-scale algorithm that combines the gas-kinetic scheme (GKS) for the gas phase and the unified gas-kinetic wave-particle method (UGKWP) for the solid particle phase. The UGKWP seamlessly transitions between wave and discrete particle formulations based on the particle cell's Knudsen number. The algorithm captures the particle phase in different regimes with high accuracy and efficiency.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Mechanics
Xin Wen, Lian-Ping Wang, Zhaoli Guo
Summary: The study applies DUGKS to simulate three-dimensional compressible natural convection and introduces a highly efficient lattice velocity model, D3Q77A9, with a ninth-order accuracy Gauss-Hermite quadrature. Error analysis emphasizes the importance of combining quadrature precision with the proper order of Hermite expansion.
Article
Physics, Multidisciplinary
Wenqiang Guo, Guoxiang Hou
Summary: This study proposes an anisotropic slip boundary condition with adjustable streamwise and spanwise slip length and applies it to the investigation of oscillating micro-lid-driven cavity flow. The results show that the influence of slip on the flow field depends on slip length and the relative direction of wall motion and slip velocity.
Article
Mathematics, Applied
Cu Cui, Qinghui Zhang, Uday Banerjee, Ivo Babuska
Summary: This paper proposes a stable generalized finite element method (SGFEM) for solving the linear 3D elasticity problem with cracked domains. The proposed method achieves optimal convergence and improved conditioning by using geometric enrichment scheme and stability techniques. Numerical experiments demonstrate the efficiency and robustness of the proposed SGFEM.
NUMERISCHE MATHEMATIK
(2022)
Article
Chemistry, Multidisciplinary
Paul Leidinger, Juergen Kraus, Sebastian Guenther
Summary: The kinetics of graphene chemical vapor deposition on Cu in CH4 + H-2 were studied, revealing a growth model that accurately predicted graphene size increase over time. The model successfully related CVD parameters to methane decomposition and accurately determined flake size increase. The study's results can be used to calibrate hot wall CVD reactors for graphene growth on Cu.
Article
Multidisciplinary Sciences
Degang Zhang
Summary: The exact solution of the three-dimensional Ising model in a zero external field is achieved using operator algebras, similar to Onsager's approach in two dimensions. The partition function of a simple cubic crystal with periodic and screw boundary conditions is rigorously calculated, with an integral replacing a sum in the formula in the thermodynamic limit. Critical temperatures for order-disorder transitions in the infinite crystal along three axis directions are determined, along with analytical expressions for internal energy and specific heat.
Article
Materials Science, Multidisciplinary
Pengfei Cui, Wanlin Guo
Summary: This paper proposes a new model for predicting the growth of three-dimensional cracks in creep materials. Validation and comparison with experimental data shows that the model can effectively predict the growth rate of creep cracks and provide upper and lower limits. This is of great significance for predicting damage tolerance of three-dimensional cracked structures at high temperatures.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2022)
Article
Multidisciplinary Sciences
Yao Yang, Jihan Zhou, Fan Zhu, Yakun Yuan, Dillan J. Chang, Dennis S. Kim, Minh Pham, Arjun Rana, Xuezeng Tian, Yonggang Yao, Stanley J. Osher, Andreas K. Schmid, Liangbing Hu, Peter Ercius, Jianwei Miao
Summary: This study developed an atomic electron tomography reconstruction method to experimentally determine the 3D atomic positions of an amorphous solid, successfully characterizing the short- and medium-range order of the 3D atomic arrangement. The research identified four types of crystal-like medium-range order and provided direct experimental evidence to support the efficient cluster packing model for metallic glasses.
Article
Mechanics
B. Tripathi, P. W. Terry, A. E. Fraser, E. G. Zweibel, M. J. Pueschel
Summary: This study shows that in three-dimensional turbulence, fluctuation energy is largely transferred inversely to the mean-flow gradient, which is more efficient than in two-dimensional turbulence. Stable modes suppress vortex-tube stretching and reduce the nonlinear energy cascade to small scales and the viscous dissipation rate. Up-gradient momentum transport by stable modes counteracts down-gradient transport, which is more effective in three-dimensional turbulence than in two-dimensional turbulence.
Article
Multidisciplinary Sciences
Yong Wu, Qing-Hui Guo, Yunyan Qiu, Jacob A. Weber, Ryan M. Young, Laura Bancroft, Yang Jiao, Hongliang Chen, Bo Song, Wenqi Liu, Yuanning Feng, Xingang Zhao, Xuesong Li, Long Zhang, Xiao-Yang Chen, Hao Li, Michael R. Wasielewski, J. Fraser Stoddart
Summary: Two 3D catenanes were successfully designed and synthesized through a series of SN2 reactions in one pot. This particular synthetic strategy will guide the rational design and production of mechanically interlocked molecules.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Physics, Fluids & Plasmas
Zhaoli Guo, Lian-Ping Wang, Yiming Qi
Summary: In this paper, a discrete unified gas kinetic scheme (DUGKS) is proposed for continuum compressible gas flows based on the total energy kinetic model. The DUGKS can be viewed as a special finite-volume lattice Boltzmann method for the compressible Navier-Stokes equations in the double distribution function formulation. The computational efficiency of the proposed DUGKS is much improved compared to previous versions.
Article
Physics, Fluids & Plasmas
Zhaoli Guo, Jiequan Li, Kun Xu
Summary: The kinetic theory serves as a foundation for the development of multiscale methods for gas flows. It is challenging for kinetic schemes to accurately capture the hydrodynamic behaviors of the system at the continuum regime without enforcing kinetic scale resolution. The concept of unified preserving (UP) is introduced to assess the asymptotic orders of a kinetic scheme and its dependence on spatial and temporal accuracy, as well as the interconnections among three scales: kinetic scale, numerical scale, and hydrodynamic scale.
Article
Chemistry, Multidisciplinary
Mustafa S. Hamad, Catherine Boissier, Victor M. Calo, Julian D. Gale, Sten O. Nilsson Lill, Gordon M. Parkinson, Andrew L. Rohl
Summary: Two computational methods were used to study the slip deformation of simple molecular crystalline materials, revealing the critical influence of internal molecular rotations on slip barriers and deformation mechanisms. The results also provide new interpretations of slip-observed morphologies.
Article
Geochemistry & Geophysics
Igor V. V. Pekov, Natalia V. V. Zubkova, Vasiliy O. O. Yapaskurt, Dmitry I. I. Belakovskiy, Sergey N. N. Britvin, Atali A. A. Agakhanov, Anna G. G. Turchkova, Evgeny G. G. Sidorov, Anton V. V. Kutyrev, Vladislav A. A. Blatov, Dmitry Y. Y. Pushcharovsky
Summary: Nishanbaevite is a newly discovered mineral found in the Tolbachik volcano in Russia. It has a unique crystal structure and rich chemical composition. The study of this mineral is important for understanding volcanic eruption processes and mineral formation mechanisms.
MINERALOGY AND PETROLOGY
(2023)
Editorial Material
Chemistry, Multidisciplinary
Vladislav A. Blatov
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Inna V. Medrish, Vladislav A. Blatov
Summary: This study analyzed polymeric boron substructures in 1154 inorganic borides using topological and geometrical models. The boron substructures were classified into 63 topological types and categorized based on their periodicity. The study revealed topological relationships between boron motifs of different topologies and periodicities, and identified potential templates for more complex structures. Additionally, natural tiling approach and Voronoi polyhedra were used to determine cages and estimate their sizes. The results provide insights into the composition of borides and offer a method for predicting and refining new boride structures.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Inorganic & Nuclear
Olga A. Blatova, Vladislav T. Osipov, Valeria E. Pavlova, Maria A. Solodovnikova, Ilya I. Trofimychev, Ekaterina M. Egorova, Vladislav A. Blatov
Summary: We have analyzed a large number of intermetallic crystal structures using a combined geometrical-topological approach. Our results show that the presence of two to four shell configurations strongly determines the connectivity and overall structure of the intermetallic crystals. The chemical composition of the multi-shell configurations generally follows the close-packing model, with deviations providing valuable insights into crystallographic information and potential stability of different phases.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Hong-Mei Huang, Qiang Zhu, Vladislav A. Blatov, Artem R. Oganov, Xiaoting Wei, Peng Jiang, Yan-Ling Li
Summary: In this study, we used an evolutionary crystal structure prediction algorithm and first-principles calculations to determine the phase diagram and electronic properties of the Li-Cs system. We found that Li-rich compounds are easily formed in a wide pressure range, while LiCs3 is the only Cs-rich compound that is thermodynamically stable at pressures above 359 GPa. Furthermore, our analysis of crystal structures revealed unique topologies in Li6Cs and Li14Cs, which have not been reported in existing intermetallics. Additionally, we discovered four Li-rich compounds (Li14Cs, Li8Cs, Li7Cs, and Li6Cs) that exhibit superconductivity with a high critical temperature, attributed to their distinctive structural topologies and charge transfer between Li and Cs atoms. This research enhances our understanding of the high-pressure behavior of intermetallic compounds and offers a new approach for designing new superconductors.
Article
Multidisciplinary Sciences
Blake Armstrong, Alessandro Silvestri, Raffaella Demichelis, Paolo Raiteri, Julian D. Gale
Summary: Crystallization of alkaline earth metal carbonates from water is significant for biomineralization and environmental geochemistry. Computer simulations provide atomistic insights and quantitative determinations of thermodynamics for individual steps in complement to experimental studies. A revised force field for aqueous alkaline earth metal carbonates is introduced in this article, reproducing solubilities and hydration free energies efficiently on graphical processing units. The performance of the revised force field is compared to previous results for important properties relevant to crystallization.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Review
Chemistry, Multidisciplinary
Olaf Delgado-Friedrichs, Michael O'Keeffe, Davide M. Proserpio, Michael M. J. Treacy
Summary: This article provides a brief review of the theory of tilings of 3-periodic nets and related periodic surfaces. It describes tilings with transitivity [p q r s] indicating the vertex, edge, face, and tile transitivity. The article also discusses proper, natural, and minimal-transitivity tilings of nets and introduces the use of essential rings to find the minimal-transitivity tiling for a given net. The tiling theory is then applied to find different types of transitive tilings and their corresponding 3-periodic surfaces.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Artem A. Kabanov, Ekaterina O. Bukhteeva, Vladislav A. Blatov
Summary: In this paper, a novel approach is proposed for describing possible solid-state transformations based on the analysis of atomic periodic nets and their topological properties. The concept of a reaction zone, determined by the free space confined by a net tiling, is introduced to identify neighboring atoms that can interact during the transformation. This approach significantly reduces the number of trial structures for modeling phase transitions and generating new crystal substances. Additionally, it successfully predicts amorphization and single-crystal-to-single-crystal transformations, and generates new carbon allotropes with potential applications in materials science.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2023)
Article
Chemistry, Physical
Blake I. Armstrong, Alessandro Silvestri, Marco De La Pierre, Paolo Raiteri, Julian D. Gale
Summary: This study investigates the thermodynamic stability of 16 individual kink sites at the calcite-water interface. The results show significant differences between real and ideal ion-binding free energies at the surface, particularly for calcite-water, where the interfacial potential can cause changes of more than 100 kJ/mol per site. Variations in the stability of individual kink sites exceeding 60 kJ/mol can account for the observed differences in growth rates between the two distinct steps of calcite growth.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Peter R. R. Spackman, Alvin J. J. Walisinghe, Michael W. W. Anderson, Julian D. D. Gale
Summary: We propose a new protocol for predicting free energies in molecular crystal growth and its subsequent use in Monte Carlo simulations. This protocol requires minimal input and provides rapid generation of interaction energies. The effectiveness of this method is demonstrated through crystal growth predictions for various compounds. The protocol has been implemented and is available as open-source software.
Article
Chemistry, Physical
Peter Kraus, Paolo Raiteri, Julian D. Gale
Summary: Robust computational workflows are proposed for appropriate method selection for studying lattice constants using density functional theory. The protocol, based on open source software, does not require a starting crystal structure and validates the effectiveness of N12+U method for lanthanide manganites. The study also highlights the robustness of +U values derived from linear response theory and the need for careful interpretation of benchmark results.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Olga A. Blatova, Vladislav T. Osipov, Valeria E. Pavlova, Maria A. Solodovnikova, Ilya I. Trofimychev, Ekaterina M. Egorova, Vladislav A. Blatov
Summary: We analyzed 21,697 intermetallic crystal structures using a combined geometrical-topological approach. Three typical polyhedral atomic environments (icosahedral, cuboctahedral, or twinned cuboctahedral shape) and multi shell local atomic configurations (LACs) were considered. We found that half of the intermetallic structures contain one of these configurations, with icosahedral LACs being the most frequent. Two-shell configurations strongly determine the overall connectivity of an intermetallic crystal structure.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Inna V. Medrish, Vladislav A. Blatov
Summary: Using topological and geometrical models, we analyzed polymeric boron substructures in 1154 robust inorganic borides from the Inorganic Crystal Structure Database. We classified boron substructures into 63 topological types and distinguished them by periodicity. We identified the topological relations between different boron motifs and discovered templates for assembling more complicated structures.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Olga A. Blatova, Maria A. Solodovnikova, Ekaterina M. Egorova, Vladislav A. Blatov
Summary: This study applied a universal geometrical-topological approach to analyze the crystal structures of intermetallic compounds deposited in the Inorganic Crystal Structure Database. By exploring the local atomic configurations, they identified different types of coordination polyhedra and proposed criteria for determining geometric instability. This research provides useful indicators for checking crystallographic information and validating structural models.