Article
Chemistry, Physical
Yujun Zheng, Yinghao Tao, Wenyao Guo, Sheng Zhu, Jinchen Fan, Yulin Min
Summary: A solid polymer electrolyte (SPE) composed of polyvinyl alcohol (PVA), reactive aramid nanofibers (RANFs), and lithium bistrifluoromethanesulfonimide (LiTFSI) was developed. It exhibits high mechanical properties, thermal stability, and efficient lithium-ion migration, enabling stable cycling of high-performance Li metal batteries.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Dana Jin, Hyeonsoo Kang, Hyung Wan Do, Gwangmook Kim, Taehoon Kim, Sungsoon Kim, Sangjin Choi, Jongbum Won, Inchul Park, Keeyoung Jung, Wooyoung Shim
Summary: The study introduces a mechanical approach using resonant vibration to enhance the wettability of electrolytes on separators, thus improving the performance of LIBs. The mechanical resonance, activated at a specific frequency, allows the electrolyte to infiltrate the porous separator through capillary waves and inertia force. This mechanical method, rather than electrochemistry, contributes to the higher specific capacity, rate capability, and cycling stability of LIBs, providing a promising strategy for developing safer LIBs with liquid electrolytes.
Article
Materials Science, Multidisciplinary
A. Y. Yassin
Summary: By blending LiClO4 filler with PVA/PVP host matrix, the structural, thermal, and dielectric properties of the prepared composite material were improved, making it suitable for manufacturing lithium polymer batteries and high-performance energy storage devices.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Physics, Applied
Fancheng Meng, Hu Liu, Bin Xu, Shulin Li, Jiehua Liu, Longbo Liu, Tao Gu, Hongfa Xiang
Summary: Adding a functionalized interlayer is an effective means to solve the capacity attenuation problem in Li-S batteries caused by the shuttle of polysulfides. This study investigates an MXene/Co3O4-CNT film interlayer with dual chemisorption capability to polysulfides, providing good mechanical strength and flame retardancy. The resulting Li-S battery assembled with this interlayer demonstrates high discharge capacity, excellent charge-discharge stability over cycles, and high temperature stability of electrochemical performance.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Amin Liu, Shiyue Li, Zhenyu Jiang, Jian Du, Yehan Tao, Jie Lu, Yi Cheng, Haisong Wang
Summary: The research team designed a porous membrane based on cellulose nanofibers and lignosulphonates, which exhibits good flexibility and high ionic conductivity for lithium ion batteries, showing high performance and low cost characteristics.
JOURNAL OF POWER SOURCES
(2022)
Article
Chemistry, Multidisciplinary
S. Vauthier, M. Alvarez-Tirado, G. Guzman-Gonzalez, L. C. Tome, S. Cotte, L. Castro, A. Gueguen, D. Mecerreyes, N. Casado
Summary: The role of binders is crucial to achieve high performance and long cycle lives in next-generation electrodes for lithium batteries. In this study, PDADMA poly(ionic liquid)s with fluorinated anions were used as cathode binders in Li-ion and Li-air batteries, showing improved cell performances and enhanced capacity values, rate performance, and cycling stability. The proposed fluorinated PDADMA Poly(ionic liquid)s can be a highly competitive alternative to conventional binders used nowadays in Li-ion and Li-air batteries.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Wei Zhang, Sujin Yoon, Lei Jin, Hyunmin Lim, Minhyuk Jeon, Hohyoun Jang, Faiz Ahmed, Whangi Kim
Summary: This study demonstrates the use of in situ polymerization method to prepare a lithium-ion electrolyte material with excellent performance. The electrolyte exhibited good thermal stability, low activation energy, and high ionic conductivity. Specifically, the SPE-2.5 electrolyte showed good ionic conductivity, interfacial compatibility, and lithium-ion transference number at 80 degrees Celsius.
Article
Electrochemistry
Elena Lozinskaya, Denis O. Ponkratov, Inna A. Malyshkina, Patrick Grysan, Gabriele Lingua, Claudio Gerbaldi, Alexander S. Shaplov, Yakov S. Vygodskii
Summary: In this study, a series of single-ion conducting block copolymers with high ionic conductivity and stable electrochemical performance were synthesized via RAFT copolymerization for solid-state lithium batteries.
ELECTROCHIMICA ACTA
(2022)
Article
Chemistry, Physical
Chunyang Zhou, Jing Wang, Xiaobo Zhu, Kai Chen, Yue Ouyang, Yue Wu, Yue-E Miao, Tianxi Liu
Summary: A bifunctional polyvinyl alcohol/poly(lithium acrylate) composite nanofiber separator is developed to address the main challenges in Li-S batteries by enabling rapid lithium ion transport and ionic shielding of polysulfides. The composite nanofiber membrane possesses well-developed porous structures and high ionic conductivity, synergistically reducing charge transfer resistance and inhibiting lithium dendrite growth, resulting in ultra-stable Li-S batteries with low fading rates and high capacity retention.
Article
Chemistry, Physical
Haeryung Park, Anh Le Mong, Dukjoon Kim
Summary: In this study, single- and multi-layer flexible composite electrolytes were designed using organic poly(arylene ether sulfone)-g-poly(ethylene glycol) and inorganic Li6PS5Br nanoparticles. Both electrolyte membranes exhibited excellent mechanical flexibility and thermal stability. The multi-layer electrolyte showed high cyclic stability and effective suppression of Li dendrite growth and polysulfide diffusion.
MATERIALS TODAY ENERGY
(2023)
Article
Chemistry, Physical
Yushi Fujita, Takashi Hakari, Minako Deguchi, Yusuke Kawasaki, Hirofumi Tsukasaki, Shigeo Mori, Masahiro Tatsumisago, Atsushi Sakuda, Akitoshi Hayashi
Summary: Lithium sulfur batteries are promising due to their high energy densities. This study investigates the charge-discharge mechanism of a Li2S-LiI solid solution in all-solid-state batteries, achieving high reversible capacity. The formation of an ionic conductive structure rich in LiI enables nearly fully solid phase S/Li2S reactions in all-solid-state batteries.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Beomsu Ji, Eunji Kim, Yongseon Kim
Summary: This study investigates the lithium affinity of polyvinyl alcohol (PVA) as a coating material for controlling lithium plating position in battery anodes. First-principle simulation and experimental studies show that PVA exhibits Li-phobic characteristics due to the weak binding force between subsequent lithium deposits and the PVA surface. The experiment of a patterned PVA coating on the Li-ion battery anode demonstrates its anti-Li-plating function.
Article
Engineering, Environmental
Zhanghua Zou, Yanli Wei, Zhiyu Hu, Hongting Pu
Summary: The PP nanofiber separator PPNFS-120, produced by nanolayer coextrusion technology, exhibits excellent performance with high tensile strength, low interfacial impedance, high ionic conductivity, and good thermal stability. It also has a higher electrolyte uptake due to increased porosity, showing potential for use in high-performance lithium-ion batteries.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Materials Science, Characterization & Testing
Ziyuan Li, Xia Li, Yifei Jiang, Qijun Ding, Wenjia Han
Summary: A composite hydrogel electrolyte based on PVA was synthesized in this study, showing good environmental stability and high ion migration efficiency, suitable for flexible zinc-air batteries with excellent cycle performance and discharge capacity.
Article
Nanoscience & Nanotechnology
Bo Keun Park, Hyun-Seung Kim, Sang A. Han, Han Jun Leem, Taehee Kim, Yong Gab Kwon, Jin Hyeok Yang, Junyoung Mun, Jisang Yu, Min-Sik Park, Jung Ho Kim, Ki Jae Kim
Summary: By introducing a dielectric silicon oxide with bi-morphological form onto a conventional polyethylene separator, the growth of lithium dendrites can be suppressed, leading to improved performance of lithium-ion batteries.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Biochemistry & Molecular Biology
Sadanandam Namsani, Debabrata Pramanik, Mohd Aamir Khan, Sudip Roy, Jayant Kumar Singh
Summary: In this study, computational methods were used to identify a specific compound targeting the main protease of SARS-COV-2. By integrating meta-dynamics with molecular dynamics, an enhanced sampling approach was applied to explore the binding site's free energy surface. The analysis led to the identification of potential drug candidates with high specificity for the target protein, based on free energy and scoring functions compared to control inhibitors.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Computer Science, Artificial Intelligence
Ajit Kumar Sharma, Bharat Bhushan
Summary: This study implements various fuzzy controllers with robust sliding mode control on a nonlinear system, focusing on a single link inverted pendulum. By combining fuzzy logic control and sliding mode controlling technique, the system aims to be chattering-free and adaptive to uncertainties. Different types of controller based on fuzzy sliding mode have been implemented and compared in this research.
JOURNAL OF INTELLIGENT & FUZZY SYSTEMS
(2022)
Article
Engineering, Mechanical
Siddharth Yadav, Santosh Kumar, Satya Prakash Tewari, Subhash Chandra Ram, Rabindra Prasad, Nitesh Kumar Sinha, Manish Deo, Jayant Kumar Singh
Summary: This study investigated the effects of mould vibration on the physical, metallurgical, and mechanical properties of die cast A308 alloy. The results showed that vibration treatment resulted in improvements in the metallurgical characteristics, yield strength, and microhardness of the alloy.
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART E-JOURNAL OF PROCESS MECHANICAL ENGINEERING
(2023)
Article
Energy & Fuels
Prosun Halder, Jayant K. Singh
Summary: A database of hypothetical metal-organic frameworks (hMOFs) was explored to find top-performing adsorbents for the separation of xylene isomers and ethylbenzene mixture. The structural properties of individual hMOFs were calculated to understand their correlation with adsorption capacity and selectivity. High-throughput screening of the hMOF database was performed, followed by simulations of top-performing hMOFs at different pressures to obtain adsorption isotherms. Additionally, the energy contribution of organic linkers and inorganic metal nodes in competitive adsorption was studied for a better understanding of the enhanced interaction between hMOFs and para-xylene.
Article
Nanoscience & Nanotechnology
B. Moses Abraham, Oriol Pique, Mohd Aamir Khan, Francesc Vines, Francesc Illas, Jayant K. Singh
Summary: Fusing high-throughput quantum mechanical screening techniques with modern artificial intelligence strategies has the potential to revolutionize catalyst discovery. In this study, this strategy was applied to identify key descriptors for CO2 activation on two-dimensional transition metal (MXenes) carbides/nitrides. Machine learning models were developed and the random forest regressor scheme exhibited the best predictive performance with mean absolute errors of 0.16 ± 0.01 and 0.42 ± 0.06 eV for training and test data sets, respectively. Key descriptors for CO2 activation were identified as d-band center (ε(d)), surface metal electronegativity (χ(M)), and valence electron number of metal atoms (M (V)).
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Khushboo Yadav, Hariom Birla, Showkat H. Mir, Thomas Halbritter, Alexander Heckel, Jayant K. Singh, Thiruvancheril G. Gopakumar
Summary: In this article, we study the trans isomer of azobenzene (AB) and its derivatives and their switchability on surfaces. We find that the switching probability is very low due to the large activation barrier for switching from trans to cis. However, when switching is performed from a meta-stable initial condition, the switching probability is enhanced by several folds. The enhanced switching probability is a result of switching between two associated cis states with relatively low energy barriers.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Mangesh Bhendale, Jayant K. Singh
Summary: The nanoscale association domains play a vital role in determining the macroscopic properties of complex fluids involving amphiphilic polymers and surfactants. This study investigates the effect of polymer/surfactant concentration on the morphology of pluronics and sodium dodecyl sulfate (SDS) mixed micelles using molecular dynamics simulations. The findings reveal the composition and shape of the micelles and the factors governing their transitions in morphology.
Article
Chemistry, Physical
M. V. Jyothirmai, D. Roshini, B. Moses Abraham, Jayant K. Singh
Summary: Single atoms of boron, manganese, and cobalt embedded in graphitic carbon nitride (g-C3N4) were found to be efficient active sites for hydrogen production through screening by density functional theory (DFT) and six machine learning algorithms. The support vector regression (SVR) model exhibited the best performance in predicting the Gibbs free energy of hydrogen adsorption (Delta GH), with a low mean absolute error (MAE) and a high coefficient of determination (R2). This study is of significant importance for catalyst design and fabrication.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Aindrila Indra, Mangesh Bhendale, Jayant K. Singh
Summary: This study uses molecular dynamics to investigate the role of concentration, degree of supercooling, degree of polymerization, and amphiphilicity of PVA and PVA-like polymers on the homogeneous nucleation of water in dilute polymeric solutions. The results suggest that an increase in solute concentration decreases the nucleation rate of water, contradicting previous simulation studies.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hariom Birla, Showkat H. Mir, Khushboo Yadav, Thomas Halbritter, Alexander Heckel, Jayant K. Singh, Thiruvancheril G. Gopakumar
Summary: This study investigates the electronic structure, switching barrier, and electron/hole-induced switching of three different azobenzene derivatives on a graphite surface. It is found that molecules with strong inter-molecular interactions in the adlayer have a lower switching probability, and the molecule-surface interaction also affects the switching.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Mayank Gupta, Varad Daoo, Jayant K. K. Singh
Summary: A Zn(II)-based metal-organic framework (MOF), synthesized under hydrothermal conditions using terephthalic acid (TPA), 2-aminoterephthalic acid (NH2-TPA), and 1,4-bis(4-pyridinylmethyl)piperazine (bpmp) ligands, exhibited a sra topology with a BET surface area of 756 m(2) g(-1). The framework showed significant CO2 adsorption capacities due to the presence of carboxylate and amine substituents. The activated MOF effectively converted CO2 into cyclic carbonates, with the amine groups enhancing both sorption and conversion. GCMC molecular simulations confirmed the strong intermolecular interactions responsible for CO2 adsorption.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Snehitha Srirangam, Mangesh Bhendale, Jayant K. Singh
Summary: Understanding the nucleation behavior of ice under shear at high pressures is crucial for protein crystallization and cryopreservation. This study investigates the nucleation rates of the TIP4P/Ice model under various pressures and analyzes the impact of pressure on transport and thermodynamic properties. The results show a non-monotonic dependence of the nucleation rate on shear at higher pressures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
B. Moses Abraham, Priyanka Sinha, Prosun Halder, Jayant K. Singh
Summary: By establishing a multistep workflow using supervised machine learning algorithms, we have successfully constructed well-trained data-driven models for predicting the hydrogen evolution reaction (HER) activity of 4500 MM ' XT2-type MXenes. We discovered that hydrogen atoms adsorbed on certain MM ' XT2-type MXenes exhibit high stability and activity, surpassing commercially available platinum-based catalysts.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Vanshree Parey, B. Moses Abraham, Jayant K. Singh
Summary: This study explores the surface hydroxylation mechanism for CO2 conversion into formic acid and bypasses the challenges of the conventional bi-hydrogenation process by capturing hydrogen from the surface. The reactive H atom on the OH-terminated MXenes contributes to the observed unique CO2RR activity. Additionally, the significance of functional groups in determining the surface electrostatic potential of MXenes is demonstrated.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Mangesh Bhendale, Aindrila Indra, Jayant K. Singh
Summary: This work investigates the freezing-induced self-assembly (FISA) of polyvinyl alcohol (PVA) and PVA-like polymers using molecular dynamics simulations. The study examines the effect of various factors, such as supercooling, polymerization degree, polymer type, and initial concentration, on FISA. The results show that the critical factor influencing FISA is the increase in local concentration of the polymers during solvent freezing, rather than the diffusion of polymers away from the ice front. The degree of supercooling affects the diffusion rate of polymers and subsequently influences FISA. Furthermore, the interaction between polymers and the solvent also plays a role in FISA, with favorable interactions hindering self-assembly and unfavorable interactions promoting it. The study provides molecular insights into the fundamental factors governing self-assembly via solvent freezing, particularly in biomedical applications.
Article
Materials Science, Biomaterials
Mohammadreza Kasravi, Alireza Yaghoobi, Tahereh Tayebi, Mahsa Hojabri, Abdolkarim Talebi Taheri, Fatemeh Shirzad, Bahram Jambar Nooshin, Radman Mazloomnejad, Armin Ahmadi, Fatemeh A. Tehrani, Ghasem Yazdanpanah, Mohammad Hadi Farjoo, Hassan Niknejad
Summary: As a promising approach in translational medicine, the decellularization of discarded livers to produce bioscaffolds that support recellularization has potential in overcoming the limitations of conventional liver transplantation. In this study, the researchers investigated the use of matrix metalloproteinase (MMP) inhibition to preserve the extracellular matrix (ECM) during liver decellularization. The results demonstrated that the application of an MMP inhibitor significantly improved the preservation of ECM components and mechanical properties of the bioscaffolds, which supported cell viability and function in vitro. The study also confirmed that the MMP inhibition led to the inhibition of MMP2 and MMP9, providing a novel method to enhance ECM preservation during liver decellularization.
BIOMATERIALS ADVANCES
(2024)
Article
Materials Science, Biomaterials
Mohammadsadegh Nadimifar, Weiguang Jin, Clara Coll-Satue, Gizem Bor, Paul Joseph Kempen, Ali Akbar Moosavi-Movahedi, Leticia Hosta-Rigau
Summary: This study presents a metal-phenolic self-assembly approach that can prepare nanoparticles fully made of hemoglobin. The nanoparticles exhibit good oxygen binding and releasing capabilities.
BIOMATERIALS ADVANCES
(2024)
Article
Materials Science, Biomaterials
Jyoti Kumari, Roel Hammink, Jochem Baaij, Frank A. D. T. G. Wagener, Paul H. J. Kouwer
Summary: Fibrosis is the formation of fibrous connective tissue in response to injury, leading to organ dysfunction. A novel hybrid hydrogel combining synthetic polyisocyanide with hyaluronic acid has been developed, showing strong antifibrotic properties.
BIOMATERIALS ADVANCES
(2024)
Letter
Materials Science, Biomaterials
Melissa Machado Rodrigues, Cristian Padilha Fontoura, Charlene Silvestrin Celi Garcia, Sandro Tomaz Martins, Joao Antonio Pegas Henriques, Carlos Alejandro Figueroa, Mariana Roesch Ely, Cesar Aguzzoli
BIOMATERIALS ADVANCES
(2024)
Article
Materials Science, Biomaterials
Jessica Polak, David Sachs, Nino Scherrer, Adrian Suess, Huan Liu, Mitchell Levesque, Sabine Werner, Edoardo Mazza, Gaetana Restivo, Mirko Meboldt, Costanza Giampietro
Summary: Human skin equivalents (HSEs) play a crucial role in tissue engineering. This study introduces a 3D-printed culture insert to apply a static radial constraint on HSEs and examines its effects on tissue characteristics. The results show that the diameter of the culture insert significantly influences tissue contraction, fibroblast and matrix organization, keratinocyte differentiation, epidermal stratification, and basement membrane formation. This study provides important insights for the design of skin tissue engineering.
BIOMATERIALS ADVANCES
(2024)
Review
Materials Science, Biomaterials
Shiliang Chen, Tianming Du, Hanbing Zhang, Jing Qi, Yanping Zhang, Yongliang Mu, Aike Qiao
Summary: This paper reviewed the primary methods for improving the overall properties of biodegradable zinc stents. It discussed the mechanical properties, degradation behavior, and biocompatibility of various improvement strategies. Alloying was found to be the most common, simple, and effective method for improving mechanical properties. Deformation processing and surface modification further improved the mechanical properties and biological activity of zinc alloys. Meanwhile, structural design could endow stents with special properties. Manufacturing zinc alloys with excellent properties and exploring their interaction mechanism with the human body are areas for future research.
BIOMATERIALS ADVANCES
(2024)
