Article
Polymer Science
Xianlu Li, Guoying Zhou, Weibiao Ni, Tingzi Yan, Yongjin Li
Summary: The interaction between macromolecules and metal ions is significant in biological macromolecules, metallo-supramolecular polymers, and polymer/salt composite systems. However, the understanding of coordination bonds in polymer/inorganic salt complexes in a solvent-free state is limited, particularly in differentiating coordinate covalent bonding from ion-dipole interactions.
Article
Multidisciplinary Sciences
Zhengyi Wan, Yurui Gao, Xiangyu Chen, Xiao Cheng Zeng, Joseph S. Francisco, Chongqin Zhu
Summary: This study reveals the anomalous transport behavior of water through carbon nanotubes (CNTs) based on molecular dynamics simulations. The flow rate of water through CNTs with specific diameters exhibits a marked increase followed by a decrease or slight change as the CNT length increases. This behavior is attributed to the mechanical stability of the transient hydrogen-bonding chain connecting water molecules inside and outside the CNTs.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Philip M. Kiefer, Snehasis Daschakraborty, Dina Pines, Ehud Pines, James T. Hynes
Summary: The proton transfer reaction between methylamine and carbonic acid in aqueous solution is rapid and barrierless, with key reaction coordinates involving the proton, H-bond separation, and solvent rearrangement. Charge transfer is analyzed in detail through Mulliken charge transfer for proton transfer reactions, showing CT occurring between nonbonding and antibonding orbitals. The PT reaction involves simultaneous bond-breaking and -forming within the H-bond OHN triad.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Neda Zarayeneh, Nitesh Kumar, Ananth Kalyanaraman, Aurora E. Clark
Summary: This article introduces an algorithm called Delta-screening for identifying temporal communities. The algorithm is flexible in handling the evolving compositions, merging, and splitting behaviors within chemical networks, and is able to resolve multiple time scales.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Applied
Jing Ding, Jianping Zhang, Hailong Wang, Yahua Zhu, Mengming Sun, Qiang Wang, Haiquan Zhang
Summary: The photophysical properties of low-barrier hydrogen bond (LBHB) hydrogen bonded complexes depend on their environmental conditions. However, developing stimuli responsive materials based on LBHB is still challenging. This study presents a novel material system with high color response to metal ions based on the position changes of the proton between the two heavy atoms involved in the low barrier hydrogen bond. TFPDI-b-PEI shows excellent colorimetric sensing performance for Al3+ through adjusting the interaction between the surrounding molecules and amine groups in LBHB by the interaction of metal ions with TFPDI-b-PEI.
Editorial Material
Chemistry, Physical
Alberto Boretti
Summary: While most current hydrogen is produced from steam reforming of methane with CO2 emission, more environmentally friendly pathways like green H-2 from water electrolysis are becoming preferred for future hydrogen production. Two additional pathways based on concentrated solar energy are proposed to reduce economic and environmental costs.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Environmental Sciences
Martin Keller
Summary: Pyrolysis of natural gas to produce H-2 and solid carbon has low CO2 emissions but high CH4 emissions. The climate benefit of this process depends on plant location and CH4 emission reduction speed, with certain states having higher potential. Without fast action on CH4 emission mitigation, the climate benefit is minimal. A tool developed in this study can help estimate the climate impact in different scenarios and locations.
ENVIRONMENTAL RESEARCH LETTERS
(2022)
Article
Engineering, Environmental
Ki Hun Park, Dong Hyun Kim, Minjun Cha
Summary: A new structure II (sII) hydrate former, cyclobutanemethanol (CBM), was discovered for potential gas storage applications. The binary (CBM + CH4) hydrate showed higher thermodynamic stability and superior CH4 storage capacity compared to other hydrates, indicating potential for gas storage applications.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Wei Fang, Kastur M. Meyer Auf Der Heide, Christopher Zaum, Angelos Michaelides, Karina Morgenstern
Summary: The study observed the diffusion of water trimers on a copper surface at unexpectedly low temperatures (<10 K) using scanning tunneling microscopy, revealing a unique diffusion process involving structural rearrangements. Density functional theory calculations showed that the diffusion of hydrogen-bonded clusters can occur at exceedingly low temperatures without the need for hydrogen bond breakage or exchange, impacting the Ostwald ripening of ice nanoclusters and hydrogen bonded clusters.
Article
Chemistry, Physical
Yaqi Hou, Miao Wang, Xinyu Chen, Xu Hou
Summary: The continuous water-water hydrogen bonding network across the rims of carbon nanotubes plays a key role in facilitating water transport, with the water flux being two times higher than without the continuous hydrogen bonding network. Utilizing densely packed thin carbon nanotubes in arrays is the most advisable strategy for evaporation desalination, providing high transport flux and maintaining high salt rejection.
Article
Chemistry, Analytical
Jing Ding, Mengming Sun, Jinming Liu, Xueqiang Liu, Wenlong Hou, Lu Liu, Haiquan Zhang
Summary: The novel material system based on LBHB shows high color response to CO2, achieving excellent gas detection performance by adjusting the molecular interaction to switch the geometry of LBHB.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Chemistry, Physical
Rafael M. Madero-Castro, Sofia Calero, A. Ozgur Yazaydin
Summary: Dehydration of bioalcohols is a major cost factor in biofuel production, and this study investigates the liquid phase separation of water from methanol and ethanol in a siliceous MFI pervaporation membrane. Molecular dynamic simulations show that hydrogen bonding between water and alcohol molecules may hinder complete alcohol selectivity, but suggest the potential for functionalizing membrane surfaces to overcome this issue and improve separation efficiency.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Qiaozhuo Wu, Shubin Yang, Qingzhong Li
Summary: This passage describes the chemical reaction between malondialdehyde and triel bonds, and analyzes the influence between different atoms. The triel bond formed by the hydroxyl oxygen enhances the intramolecular hydrogen bond and promotes proton transfer, while the triel bond formed by the carbonyl oxygen weakens the hydrogen bond and inhibits proton transfer.
Article
Chemistry, Physical
Marcos Calegari F. Andrade, Tuan Anh Pham
Summary: In this work, large-scale molecular dynamics simulations and machine learning potential derived from first-principles calculations were used to study the hydrogen bonding of water confined in carbon nanotubes (CNTs). The confinement effect on the hydrogen-bond network and infrared spectrum of water was analyzed for different CNT diameters. The results provide new insights into the hydrogen bonding behavior of water confined in CNTs and offer a general platform for simulating such systems with quantum accuracy.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Amit Srivastava, Jamal Hassan, Dirar Homouz
Summary: Water dynamics in nanochannels, especially in small carbon nanotubes, are influenced by confinement. Molecular dynamics simulations were performed to investigate the structure and dynamics of water in carbon nanotubes of various sizes and temperatures. The results showed that the radial density profile of water in small nanotubes had a single peak near the tube walls, while larger nanotubes exhibited coaxial tubular sheets of water molecules. Subdiffusive behavior was observed in ultra-narrow nanotubes, while Fickian diffusion was evident in larger nanotubes. The hydrogen bond correlation function of water in the nanotubes decayed slower than in bulk water, with the decay rate decreasing as the nanotube diameter increased.
Article
Astronomy & Astrophysics
Emmanuel E. Etim, Elangannan Arunan
ASTROPHYSICS AND SPACE SCIENCE
(2017)
Article
Chemistry, Multidisciplinary
Mangala Sunder Krishnan, R. Brakaspathy, E. Arunan
JOURNAL OF CHEMICAL EDUCATION
(2016)
Article
Physics, Multidisciplinary
Emmanuel E. Etim, Elangannan Arunan
EUROPEAN PHYSICAL JOURNAL PLUS
(2016)
Article
Optics
Emmanuel E. Etim, Prasanta Gorai, Ankan Das, Elangannan Arunan
EUROPEAN PHYSICAL JOURNAL D
(2017)
Article
Astronomy & Astrophysics
L. Biennier, V. Jayaram, N. Suas-David, R. Georges, M. Kiran Singh, E. Arunan, S. Kassi, E. Dartois, K. P. J. Reddy
ASTRONOMY & ASTROPHYSICS
(2017)
Article
Engineering, Aerospace
Emmanuel E. Etim, Prasanta Gorai, Ankan Das, Sandip K. Chakrabarti, Elangannan Arunan
ADVANCES IN SPACE RESEARCH
(2018)
Article
Chemistry, Multidisciplinary
Arijit Das, Pankaj K. Mandal, Frank J. Lovas, Chris Medcraft, Nicholas R. Walker, Elangannan Arunan
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2018)
Article
Chemistry, Physical
Pebam Munindro Singh, Harish Kumar Chakravarty, Sandeep Kumar Jain, Amit Pathak, Moirangthem Kiran Singh, Elangannan Arunan
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2018)
Article
Chemistry, Physical
Sharon Priya Gnanasekar, Elangannan Arunan
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Editorial Material
Chemistry, Physical
Sharon Priya Gnanasekar, Elangannan Arunan
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Astronomy & Astrophysics
Emmanuel E. Etim, Prasanta Gorai, Ankan Das, Elangannan Arunan
ASTROPHYSICS AND SPACE SCIENCE
(2018)
Article
Engineering, Aerospace
Emmanuel E. Etim, Prasanta Gorai, Ankan Das, Elangannan Arunan
ADVANCES IN SPACE RESEARCH
(2017)
Article
Engineering, Aerospace
Emmanuel E. Etim, Elangannan Arunan
ADVANCES IN SPACE RESEARCH
(2017)
Article
Astronomy & Astrophysics
Emmanuel E. Etim, Prasanta Gorai, Ankan Das, Sandip K. Chakrabarti, Elangannan Arunan
ASTROPHYSICAL JOURNAL
(2016)
Article
Chemistry, Multidisciplinary
Abhishek Shahi, Elangannan Arunan
JOURNAL OF CHEMICAL SCIENCES
(2016)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)