Article
Materials Science, Multidisciplinary
Zhanfeng Wang, Xiao Liu, Shilei Wu, Weili Liu, Ran Yang, Beibei Jiang
Summary: The deformation behavior of crystalline materials is affected by microstructural characteristics. This study focuses on the effects of crystallographic orientation and grain boundary on the mechanical properties of polycrystalline copper using nanoindentation experiments and crystal plasticity finite element simulations. A crystal plasticity constitutive model with geometrically necessary dislocations is developed to simulate the indentation mechanical response. The results reveal significant anisotropy in the indentation behavior of polycrystalline copper, attributed to variations in the distributions of statistically stored dislocations and geometrically necessary dislocations. Additionally, the grain boundary plays a crucial role in determining the anisotropy and indentation size effect. These findings offer insights for the design of materials for plasticity applications.
MATERIALS CHARACTERIZATION
(2023)
Article
Chemistry, Multidisciplinary
Kevan Perez de Carvasal, Nesrine Aissaoui, Gerard Vergoten, Gaetan Bellot, Jean-Jacques Vasseur, Michael Smietana, Francois Morvan
Summary: Inspired by the automated synthesis of DNA on a solid support, amphiphilic foldamers were synthesized from DAN and NDI building blocks, forming regular supramolecular nanotubes in water through donor/acceptor interactions and the solvophobic effect.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Yu Liu, Peng Yang, Keke Zhang, Jun Xu, Songgu Wu, Junbo Gong
Summary: Mechanical flexible organic crystals with optical properties have attracted research interest. A plastic organic crystal, flufenamic acid (FFA) form III crystal, was found to exhibit highly plastic bending and hand-twistable behavior, as well as unique bending mechanofluorochromism behavior. This has implications for the design of future tunable fluorescent materials.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Nanoscience & Nanotechnology
Rongkai Tan, Zhanfeng Wang, Shilei Wu, Weili Liu, Beibei Jiang
Summary: In this study, the influence of crystallographic orientation on the nanoindentation behavior of polycrystalline copper was investigated through experiments and finite element simulations. The results showed a high degree of anisotropy in the indentation behavior due to different slip systems for different crystallographic orientations, leading to different mechanical responses and distinct material pileup morphologies. Furthermore, it was found that crystallographic orientation plays a critical role in determining the indentation size effect.
Review
Chemistry, Physical
Yue Zhang, Taojian Fan, Sijie Yang, Fakun Wang, Sanjun Yang, Shuzhe Wang, Jianwei Su, Mei Zhao, Xiaozong Hu, Han Zhang, Tianyou Zhai
Summary: 2D layered phosphorous compounds (2D LPCs) have attracted extensive research interest due to their diverse physical and chemical properties, making them promising for applications in electronics, spintronics, optoelectronics, catalysts, and energy storage.
Article
Chemistry, Multidisciplinary
Avantika Hasija, Subhrajyoti Bhandary, S. R. N. Kiran Mangalampalli, Deepak Chopra
Summary: The distinct mechanical properties of concomitant dimorphs (Form alpha and Form beta) of 1,3-bis(4-nitrophenyl) thiourea-DMSO solvate (TU-DMSO) have been investigated and explained via experimental and computational techniques.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Medicinal
Majid Alhomrani, Walaa F. Alsanie, Abdulhakeem S. Alamri, Hussain Alyami, Hamza Habeeballah, Heba A. Alkhatabi, Raed Felimban, John M. Haynes, Sonam Shakya, Bassem M. Raafat, Moamen S. Refat, Ahmed Gaber
Summary: This study assessed the interactions between risperidone and traditional receptors and used the findings to improve the therapeutic properties of a pharmaceutical formulation. Molecular docking calculations and molecular dynamics simulations revealed that the complex of risperidone and serotonin had the highest binding energy and stability.
Article
Chemistry, Multidisciplinary
Qingyun Wan, Masanori Wakizaka, Nobuto Funakoshi, Yongbing Shen, Chi-Ming Che, Masahiro Yamashita
Summary: Constructing heterostructures based on molecular conductors or molecular magnets is important, and this study demonstrates the fabrication of molecular heterostructures composed of (TTF)(2)M(pdms)(2) through a controlled electrocrystallization process. The magnetic and single-molecule magnet properties of the heterostructures were characterized and compared to the parent (TTF)(2)Co(pdms)(2) complex, providing a new methodology for creating molecule-based magnetic heterostructures.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Martin L. Kirk, David A. Shultz, Patrick Hewitt, Ju Chen, Art van der Est
Summary: Photoinduced electron spin polarization (ESP) in the ground state of luminescent materials is investigated, and the phenomenon is found to be influenced by the connecting structure and have a relatively long duration.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Zijian Huang, Yang Bai, Xudan Huang, Jiatong Li, Yuetong Wu, Yihua Chen, Kailin Li, Xiuxiu Niu, Nengxu Li, Guilin Liu, Yu Zhang, Huachao Zai, Qi Chen, Ting Lei, Lifen Wang, Huanping Zhou
Summary: This study demonstrates a new approach to modulate the reaction kinetics between AX and BX2 in perovskite solar cells by exploring anion-pi interaction. The resulting films show improved quality, phase purity, and redshifted absorption. The achieved solar cells exhibit high power conversion efficiency and long-term stability. This method expands the range of chemical interactions in perovskite precursors and highlights the importance of the AX component.
Article
Engineering, Mechanical
Nikhil Sharma, Dechao Meng, Xianyang Wu, Luize Scalco de Vasconcelos, Linsen Li, Kejie Zhao
Summary: Nickel manganese cobalt oxides (NMC) are widely used cathode materials for Li-ion batteries due to their advanced properties. However, the mechanical degradation caused by anisotropic strains limits their performance. This study investigates the mechanical properties of NMC cathodes and provides valuable information for accurate computational modeling and battery design.
EXTREME MECHANICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Siyi Luo, Zhen Xu, Fei Zhong, Hui Li, Lidong Chen
Summary: This review article revisits the fundamental principles and characterization methods of charge transfer mechanisms in molecular doping of organic semiconductors. It highlights the key points for the formation of integer charge transfer (ICT) and charge transfer complex (CTC) from both molecular structure and process engineering aspects. The strategies to improve the proportion of ICT are discussed, and the challenges and perspectives for future developments in molecular doping of polymer semiconductors are provided.
CHINESE CHEMICAL LETTERS
(2024)
Article
Chemistry, Inorganic & Nuclear
Poulami Pal, Tanusree Ganguly, Anik Sahoo, Sujoy Baitalik
Summary: A new array of homoleptic osmium(II) complexes based on styrylbenzene-conjugated terpyridine ligands were synthesized and studied for their photophysical, electrochemical, and photoisomerization behaviors. The complexes exhibited strong metal-to-ligand charge-transfer bands in the visible range and phosphorescence emission in the near-infrared domain. Modulation of optical behavior and luminescence switching were achieved upon photoisomerization, and the complexes were utilized for demonstrating a two-input IMPLICATION logic gate.
INORGANIC CHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
Wang Tang, Qihang Shen, Xudong Yao, Weihuo Li, Jiang Jiang, Zhixin Ba, Yongtao Li, Xiaobin Shi
Summary: This study investigates the effects of grain size on the microstructure and mechanical anisotropy of stress-induced-martensitic NiTi, revealing that nanocrystalline and ultrafine-grained alloys exhibit different grain orientations and mechanical properties.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Chemistry, Physical
Giovanni Spinelli, George H. Morritt, Michele Pavone, Michael R. Probert, Paul G. Waddel, Tomas Edvinsson, Ana Belen Munoz-Garcia, Marina Freitag
Summary: Two coordination complexes were synthesized by combining different metal centers with dithiolene complexes [M(mnt)(2)](2-) and a copper(II) coordination complex [Cu(Stetra)]. The Cu-Cu variant exhibited semiconductor behavior with a conductivity of approximately 2.5 x 10(-8) S cm(-1), whereas the Ni-Cu variant showed no observable conductivity. Computational studies revealed that Cu-Cu had lower reorganization energy losses, resulting in a lower barrier to the charge transfer process, which explains its higher conductivity.
ACS APPLIED ENERGY MATERIALS
(2023)
Review
Materials Science, Multidisciplinary
Jeena George, Sowjanya Mannepalli, Kiran S. R. N. Mangalampalli
Summary: This comprehensive review discusses the use of in situ conductive nanoindentation to study the electromechanical behavior of materials, providing valuable insights into nanoscale plasticity and electrical phenomena. By monitoring real-time electrical signal changes during indentation cycles, researchers can quantify electromechanical properties and understand phenomena like dielectric breakdown and electrical contacts in thin films. This method is crucial for developing miniaturized smart technologies and advancing our understanding of material plasticity at the nanoscale.
ADVANCED ENGINEERING MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Mangalampalli S. R. N. Kiran, Manish Kumar Mishra, Upadrasta Ramamurty
Summary: Nanoindentation experiments were conducted on several molecular crystals to measure the load at which elastic-to-plastic transition occurs and determine the activation volume. The results showed a linear relationship between activation volume and molecular size, suggesting a close correlation between plastic deformation and molecular dimensions in molecular crystals.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Multidisciplinary
Sandeep Cherumukkil, Gourab Das, Ravi P. N. Tripathi, G. V. Pavan Kumar, Sunil Varughese, Ayyappanpillai Ajayaghosh
Summary: Bodipy-PE-2 self-assembly forms a layered photonic structure upon thermal annealing, exhibiting angle-dependent iridescence of green and pink with a luminescence shift from yellow to red. The properties are attributed to the micro- and nano-periodicity associated with the layered structure and the phase transformation due to annealing. The material shows active and passive waveguiding properties when excited with 532 and 633 nm laser sources.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Avantika Hasija, Subhrajyoti Bhandary, S. R. N. Kiran Mangalampalli, Deepak Chopra
Summary: The distinct mechanical properties of concomitant dimorphs (Form alpha and Form beta) of 1,3-bis(4-nitrophenyl) thiourea-DMSO solvate (TU-DMSO) have been investigated and explained via experimental and computational techniques.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Materials Science, Multidisciplinary
Jeena George, Hajeesh Kumar Vikraman, Rence Painappallil Reji, Krishna Mamidipudi Ghanashyam, Surya Velappa Jayaraman, Yuvaraj Sivalingam, Kiran Mangalampalli Sri Rama Narasimha
Summary: This paper demonstrates the optoelectronic properties of ternary metal-zinc nitride thin films through experiments. The films show excellent performance on p-Si substrates. These properties enable the development of self-powered, wide-spectral response, and fast photodetectors for next-generation optoelectronic devices. The devices are also insensitive to humidity and ambiance, and have hydrophobic and highly stable active layers.
ADVANCED MATERIALS TECHNOLOGIES
(2023)
Article
Physics, Applied
V. S. Kathavate, K. Eswar Prasad, Mangalampalli S. R. N. Kiran, Yong Zhu
Summary: This article provides a tutorial on the mechanical testing of piezoelectric materials (PEMs) and highlights the importance of studying their mechanical behavior at different length scales. The development of in situ testing techniques has allowed researchers to probe the realtime electromechanical behavior of PEMs. Understanding the mechanical properties of PEMs is crucial for their applications.
JOURNAL OF APPLIED PHYSICS
(2022)
Editorial Material
Physics, Applied
Kiran Mangalampalli, Pijush Ghosh, Fabien Volpi, Daniel Kiener, Alexey Useinov
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Indira S. Divya, Amit Mondal, Surojit Bhunia, Kiran S. R. N. Mangalampalli, Jubi John, C. Malla Reddy, Sunil Varughese
Summary: The hydrate dimorphs of the antiviral drug EIDD-1931 possess different conformations, thermal decomposition profiles, and mechanical properties. These contrasting structural features make them exceptional and effective in blocking viral RNA replication. The role of water of crystallization and its efflorescence in stabilizing the crystal structure is crucial.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Cinu Winson, Sunil Varughese
Summary: In this study, the multicomponent systems of the antibacterial drug linezolid (LZD) with other drug compounds were screened using complementary experimental and computational methods. Mechanochemical synthesis was used to attempt twelve combinations, resulting in seven drug-drug eutectics and the remaining physical mixtures. The pure eutectic compositions were determined for these seven composites, and their heterogeneous crystalline arrangements contributed to increased thermodynamic functions. Mechanochemical synthesis of drug-drug eutectics offers promising applications in drug manufacturing without altering crystallinity or causing chemical disintegration.
Article
Chemistry, Multidisciplinary
K. S. Bejoymohandas, Ashish Redhu, Chithra H. Sharma, Sunil Seethalekshmi, I. S. Divya, M. S. R. N. Kiran, Madhu Thalakulam, Filippo Monti, Rajesh V. Nair, Sunil Varughese
Summary: Polymorphic forms of organic conjugated small molecules play an important role in modulating their mechanical, photophysical, and conducting properties. The crystal forms and molecular arrangements of dimorphs have an impact on their properties and exhibit differences in hardness, waveguiding properties, and photoluminescence.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Indira S. Divya, Saravanan Kandasamy, Shodai Hasebe, Toshiyuki Sasaki, Hideko Koshima, Krzysztof Wozniak, Sunil Varughese
Summary: This study reports on the co-existence of elastic and plastic properties in flexible organic crystals. It demonstrates the importance of molecular arrangement and weak interactions in achieving this exceptional mechanical trait, providing valuable insights for the possible co-existence of orthogonal mechanical characteristics in molecular crystals.
Article
Materials Science, Multidisciplinary
Avantika Hasija, Subham Ranjan, Sarah Guerin, S. R. N. Kiran Mangalampalli, Satoshi Takamizawa, Deepak Chopra
Summary: This article introduces a polymorphic organic salt that exhibits both thermoresponsive and mechanoresponsive behavior at different temperatures. The study reveals that the single crystalline form of this salt displays reversible phase transformation, shape memory effect, and mechanical flexibility. By conducting experiments and calculations, the research reveals the differences in elastic modulus and resistance to elastic deformation among different forms of the salt.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Indira S. Divya, Surendran Amrutha, Sunil SeethaLekshmi, Sunil Varughese
Summary: The study reports 12 novel molecular salts of quinine with alpha,omega-aliphatic dicarboxylic acids and aromatic coformers, which show enhanced aqueous solubility and are mostly hydrates. The structural, compositional, and stability profiles of the salts were analyzed using various methods, providing insights into salt formation and hydration probabilities in quinine. Despite potential torsional freedom, quinine in most complexes adopts a unique conformation, indicating a higher statistical probability and deeper potential energy trough in the crystal landscape.
Article
Chemistry, Multidisciplinary
Udaya B. Rao Khandavilli, Aoife M. Buckley, Anita R. Maguire, Mangalampalli S. R. N. Kiran, Upadrasta Ramamurty, Simon E. Lawrence
Summary: This study highlights the significant impact of relative stereochemistry on the mechanical properties of epimer compounds, showing that crystals with different stereochemistry exhibit varying levels of hardness, elastic modulus, and fracture toughness. The brittle crystals have higher values for hardness and elastic moduli compared to the ductile ones due to distinct crystal structural features. Indentation fracture toughness values for the (2'S) crystals are higher than typical values for molecular crystals, attributed to the corrugated nature of their crystal packing.
