Article
Multidisciplinary Sciences
Mohsen Moazzami Gudarzi, Seyed Hamed Aboutalebi
Summary: Research on theoretical calculation of Casimir-van der Waals (vdW) forces has shown inconsistencies and conflicts, lacking a universal framework for accurate determination of these forces. A study proposes a universal theoretical platform for computing Casimir-vdW forces, demonstrating a match between calculated and experimentally measured results.
Article
Chemistry, Physical
Yichun Du, Scott A. Bradford, Chongyang Shen, Tiantian Li, Xiaoyuan Bi, Dong Liu, Yuanfang Huang
Summary: This study developed novel analytical expressions and numerical approaches for calculating the interaction energy/force between particles and an air-water interface. The mechanisms of interaction before and after penetration were analyzed, explaining the repulsive forces that inhibit particle approaching and the significant repulsion observed after penetration. The findings of this study are critical for understanding and quantifying engineered processes involving particle manipulation.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Maria G. Burdanova, Ming Liu, Michael Staniforth, Yongjia Zheng, Rong Xiang, Shohei Chiashi, Anton Anisimov, Esko Kauppinen, Shigeo Maruyama, James Lloyd-Hughes
Summary: Strong intertube excitonic coupling is demonstrated in 1D van der Waals heterostructures through the interaction of dipole-dipole Coulomb interactions and light-matter interactions. This leads to the creation of intertube biexcitons on short timescales and intertube excitons on longer timescales, which opens up new possibilities for multi-functional applications of these new nanoscale coaxial cables.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Ya Feng, Henan Li, Taiki Inoue, Shohei Chiashi, Slava Rotkin, Rong Xiang, Shigeo Maruyama
Summary: The synthesis of one-dimensional van der Waals heterostructures enables new possibilities in electronics and optoelectronics, with different electrical characteristics induced by natural doping in semiconducting single-walled carbon nanotubes and molybdenum disulfide. Assembling semiconducting single-walled carbon nanotubes, insulating boron nitride nanotubes, and semiconducting molybdenum disulfide nanotubes creates a radial semiconductor-insulator-semiconductor heterojunction. Application of opposite potential polarity on these nanotubes leads to a rectifying effect.
Article
Chemistry, Physical
L. M. Wei, Wenrui Duan, Chenchen Wang, Huihui Yang, Lei Zhang
Summary: This study assumes that the corresponding states principle is valid for hetero-nuclear dimers formed from group 12 and rare gas atoms. The van der Waals potentials of Cd-RG can be described by the TT potential using dispersion coefficients and combining rules. Results of Cd-RG are compared with experimental and theoretical data from other studies.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Q. Xu, C. Ming, T. Xing, P. Qiu, J. Xiao, X. Shi, L. Chen
Summary: By studying phosphorus-doped Ta4SiTe4 polycrystalline bulks, it was found that increasing carrier concentration leads to enhanced electrical conductivity, improved power factor, and reduced thermal conductivity. This results in enhanced thermoelectric performance for the material.
MATERIALS TODAY PHYSICS
(2021)
Article
Chemistry, Physical
Shuhui Zhang, Yuanyuan Wang, Shuhua Wang, Baibiao Huang, Ying Dai, Wei Wei
Summary: The study demonstrates novel electronic properties of Janus TiClI materials, showing valley spin splitting and large valley polarization. Additionally, TiClI bilayers exhibit semiconductormetal transitions in different stacking structures, with doping concentration tunable by altering the interlayer distance.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Review
Chemistry, Multidisciplinary
Xiangdong Guo, Wei Lyu, Tinghan Chen, Yang Luo, Chenchen Wu, Bei Yang, Zhipei Sun, F. Javier Garcia de Abajo, Xiaoxia Yang, Qing Dai
Summary: 2D monolayers can be vertically stacked in van der Waals heterostructures to support a wide range of confined polaritons. This offers advantages in terms of controlling the constituent layers, stacking sequence, and twist angles. These heterostructures have extended the performance and functions of polaritons, and potential applications include nanophotonic integrated circuits.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Sihan Zhao, Ryo Kitaura, Pilkyung Moon, Mikito Koshino, Feng Wang
Summary: This review summarizes experimental observations and theoretical perspectives related to interlayer interactions in 1D vdW moire superlattices, focusing on the unique optical features and physics in 1D DWNTs arising from the non-trivial strong interlayer coupling effect. Proposed and discussed are future directions and questions in probing the intriguing physical phenomena in 1D vdW moire superlattices, including correlated physics in different 1D moire systems beyond DWNTs.
Article
Nanoscience & Nanotechnology
Satoru Matsushita, Keigo Otsuka, Taiki Sugihara, Guangyao Zhu, Kasidis Kittipaisalsilpa, Minhyeok Lee, Rong Xiang, Shohei Chiashi, Shigeo Maruyama
Summary: In this study, the researchers developed a method to create isolated heterostructure arrays using aligned carbon nanotubes grown on a quartz substrate. Air-suspended arrays of carbon nanotubes were used as templates for the coaxial wrapping of boron nitride nanotubes, resulting in improved transistor performance. The device fabrication and characterization presented here do not require elaborate electron microscopy, making it a practical approach for nanoelectronics.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Multidisciplinary Sciences
A. J. Sternbach, S. H. Chae, S. Latini, A. A. Rikhter, Y. Shao, B. Li, D. Rhodes, B. Kim, P. J. Schuck, X. Xu, X-Y Zhu, R. D. Averitt, J. Hone, M. M. Fogler, A. Rubio, D. N. Basov
Summary: Layered crystals, such as tungsten diselenide, can exhibit unconventional optical properties that allow for the propagation of subdiffractional waveguide modes with hyperbolic dispersion. This study demonstrates optically induced hyperbolicity in WSe2 and explores the role of quantum transitions of excitons in the observed polaritonic response.
Article
Multidisciplinary Sciences
Birkan Emrem, Roman Kempt, Kati Finzel, Thomas Heine
Summary: Due to the incorrect consideration of long-range London dispersion interactions in most density functionals, correction schemes have been proposed. This study validates the performance of a series of dispersion corrections combined with computationally affordable density functionals and concludes that SCAN-rVV10 and PBE-rVV10L functionals perform well in predicting interlayer interaction energies and interlayer distances.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Engineering, Electrical & Electronic
Sicheng Jing, Wen Chen, Jinghua Pan, Wei Li, Baoan Bian, Bin Liao, Guoliang Wang
Summary: In this study, the electronic properties of Van der Waals heterojunctions based on InSe and borophene were investigated using first principle calculations. The results showed that the electronic structures and transport properties of the heterostructure can be modulated by controlling the interlayer distance and applying an external electric field.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
John Radly M. Sevilla, Darwin B. Putungan
Summary: The study employed density functional theory calculations to investigate the structural and electronic properties of graphene on hexagonal boron nitride (hBN) as a 2D van der Waals heterostructure. Various van der Waals corrections were applied, with the TS correction proving to be the most suitable for predicting graphene-hBN adhesion energy. Different implementations of van der Waals corrections were shown to affect graphene-hBN electronic properties, highlighting the importance of accurate corrections in theoretical studies.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Materials Science, Ceramics
Sudong Chae, Seungbae Oh, Kyung Hwan Choi, Jin Woong Lee, Jiho Jeon, Zhixiang Liu, Cong Wang, Chaeheon Woo, Liyi Shi, Joohoon Kang, Si Young Song, Sung Jae Kim, Jung Heon Lee, Hak Ki Yu, Jae-Young Choi
Summary: By using a tri-block copolymer as a dispersant, stable dispersion of 1D van der Waals crystal Mo6S3I6 in aqueous media was achieved, demonstrating excellent biocompatibility through effective proliferation of C2C12 cells.
CERAMICS INTERNATIONAL
(2021)
Article
Virology
Puja Adhikari, Bahaa Jawad, Praveen Rao, Rudolf Podgornik, Wai-Yim Ching
Summary: The SARS-CoV-2 Delta variant, with its rapid spread and high infection rate, has a mutation that allows the virus to invade human cells more efficiently. Research shows that the mutation reduces the bonding cohesion between interacting residues, increasing flexibility and causing damage to the virus. The mutation quantifiers could potentially be used in machine learning protocols to predict emerging mutations.
Article
Physics, Multidisciplinary
Ralf Blossey, Rudolf Podgornik
Summary: This article discusses the importance of aqueous dielectrics in soft- and bio-nano matter systems and reviews the existing continuum phenomenological approaches. It also explores important conceptual issues for the development of a more fundamental continuum theory of liquid dielectrics and proposes a generalized approach to the dielectric behavior of such systems.
Article
Physics, Multidisciplinary
R. Blossey, R. Podgornik
Summary: We present a comprehensive continuum model that can handle both electrostatic and structural interactions in liquid dielectrics. Using a two-order parameter description based on charge density and polarization, we derive a field-theoretic model that generalizes previous theories. Our theory explicitly includes electrostatic and structural interactions in the bulk of the liquid and allows for polarization charges within a Drude model. We provide a detailed description of the boundary conditions, including the charge regulation mechanism and surface polarization, and analyze an exemplary model case. Future applications for predicting and validating experimental results are outlined.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2023)
Article
Materials Science, Ceramics
Juanli Zhao, Wai-Yim Ching, Mengling Lai, Yun Fan, Jiancheng Li, Yiran Li, Wenxian Li, Bin Liu
Summary: In this study, the stabilities of (1 0 0), (1 1 0), and (1 1 1) surfaces of rare-earth zirconate pyrochlores were investigated. It was found that the (1 1 0) surface has the lowest surface formation energy and exhibits characteristics of oxygen vacancy segregation. These findings are important for understanding the surface structure and oxygen vacancy behavior, and can guide the optimization of surface properties for nanocrystalline rare-earth zirconates.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Physical
Wai-Yim Ching, Saro San, Caizhi Zhou, Ridwan Sakidja
Summary: The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys, Haynes282 and Inconel740, were calculated using ab initio density functional theory methods. The alloys exhibited complex electronic structure, bonding, and partial-charge distributions, depending on the composition and strength of the local bonding environment. The total bond order density (TBOD) and its partial components (PBOD) were used to determine the internal cohesion and balance between metallic and strong bonds. Inconel740 showed slightly stronger mechanical properties than Haynes282 and both alloys exhibited ductile natures based on Poisson's ratio. The correlation between Poisson's ratio and TBOD was marginal. A comparison with conventional high entropy alloys was discussed.
Review
Biochemistry & Molecular Biology
Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik
Summary: In this review, the authors use density functional theory calculations to analyze the atomic-scale interactions and consequences of mutations in the spike protein of SARS-CoV-2. They provide a detailed description of the key amino acids and functions of each domain and speculate on how mutations affect these properties. The results show that S-protein mutations in different variants cause increased positive charge, altered interatomic interactions, and disrupted hydrogen bond networks.
Article
Biochemistry & Molecular Biology
Hao Wu, Zhong-Can Ou-Yang, Rudolf Podgornik
Summary: Recent experiments have shown that the osmotic pressure across the GUV membrane is balanced by the formation of daughter vesicles through endocytosis. We investigated the role of these daughter vesicles in osmotic regulation and found that they act as osmoticants, contributing to an extra osmotic pressure component. Our results highlight the importance of osmotic regulation in cellular processes.
Article
Materials Science, Ceramics
Juanli Zhao, Wai-Yim Ching, Jiancheng Li, Yun Fan, Yiran Li, Wenxian Li, Bin Liu
Summary: The research on nanocrystalline pyrochlores emphasizes the significance of the surface properties such as structure, composition, and point defect segregation in their thermal, electrical, optical, magnetic, and catalytic performances. Through first-principles calculations, the thermodynamic stabilities, configurations, electronic structures, and oxygen vacancies of low-index (100), (110), and (111) surfaces for A(2)Sn(2)O(7) (A = La, Ce, Pr, Nd, Pm, Sm, Eu, or Gd) are investigated to gain insights into surface-related phenomena. The results reveal that (111) surfaces with A(3)SnO(8) and ASn(3)O(6) terminations exhibit lower surface energies, indicating their stability. In addition, (110) surfaces with A(2)Sn(2)O(8) and A(2)Sn(2)O(6) terminations could also form. The structural stability of these surface structures mainly depends on the number of broken bonds, while the local coordination environment has a minor contribution. Moreover, oxygen vacancies are found to segregate on the surface layer due to the lower energy of breaking bonds during oxygen vacancy formation and the larger relaxation space compared to the bulk counterpart. These findings are valuable for optimizing the performance of these compounds through surface engineering.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Crystallography
Layla Shafei, Puja Adhikari, Saro San, Wai-Yim Ching
Summary: Montmorillonite clay is widely used in engineering and environmental applications due to its ability to absorb water easily. A study on a large supercell model of this clay helps in predicting long-term nuclear waste storage. The results show that solvated MMT has reduced elasticity and higher conduction band.
Article
Chemistry, Multidisciplinary
Olga V. Konevtsova, Ivan Yu. Golushko, Rudolf Podgornik, Sergei B. Rochal
Summary: Unlike other viruses, Cypoviruses have a doubly protected genome due to being embedded in a perfect polyhedrin crystal. A symmetry-based approach is proposed to predict the interface structure between the capsids and the crystal. The study reveals a remarkable match between the surfaces of Cypovirus and the polyhedrin matrix, highlighting the important role of VP5 proteins in embedding the virus and discussing the relationship between protein activity and superstructure formation.
NANOSCALE ADVANCES
(2023)
Article
Physics, Multidisciplinary
James Daniel Farrell, Jure Dobnikar, Rudolf Podgornik
Summary: The stability of RNA viruses is influenced by genome topology and the interactions between RNA and capsid proteins. Through modeling, the genome topology is encoded as a graph, with adjacent packaging signals mapped to edges. Through simulations and evaluation of osmotic pressure, it is found that virion stability is dependent on both genome topology and degree of confinement. It is predicted that MS2 bacteriophage would prefer a more linear genome topology.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Chemistry, Physical
Hu Ruixuan, Arghya Majee, Jure Dobnikar, Rudolf Podgornik
Summary: This study investigates the interaction between two charge regulating spherical macroions with dielectric interior and dissociable surface groups in a monovalent electrolyte solution. The research finds symmetry breaking transitions from symmetric to asymmetric charge distribution, resulting in annealed charge patchiness and like-charge attraction even in a univalent electrolyte.
EUROPEAN PHYSICAL JOURNAL E
(2023)
Article
Chemistry, Physical
Sergei B. Rochal, Olga V. Konevtsova, Ivan Yu. Golushko, Rudolf Podgornik
Summary: Understanding the principles of protein arrangement in viral capsids and similar protein shells can lead to the development of new antiviral strategies and the design of artificial protein cages. By analyzing small spherical shells made from a single type of protein, researchers have discovered correlations between protein mass centers and packing arrangements, as well as proposed models for different shapes and anisotropy of proteins. The study also reveals energy and symmetry reasons controlling capsid structures, including handedness and interprotein bonds.
Article
Biochemistry & Molecular Biology
Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik
Summary: This study investigates the mutations in the receptor-binding domain (RBD) of the SARS-CoV-2 Spike-protein and their effects on vaccines and therapies. It also explores the impact of Omicron RBD mutations on the structure and properties of the RBD-ACE2 interface system. The findings provide insights into the implications of these mutations and contribute to the understanding of the infectivity of the Omicron variant.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)