Article
Chemistry, Physical
Meng-Tian Li, Ya-Ting Li, Lu Sun, Zhi-Bin Xu, Yun Zhao, Zi-Hui Meng, Qin-Pei Wu
Summary: This study demonstrates the excellent heat storage performance of magnesium hydroxide doped with cerium nitrate and lithium hydroxide, reducing dehydration temperatures, increasing dehydration and heat storage rates, and decreasing activation energy and pre-exponential factor. The research also shows the promising reversibility of the dehydration-hydration cycle for heat storage using these composites.
Article
Chemistry, Physical
Dihua Wu, Donald G. Truhlar
Summary: Noncovalent intermolecular interactions are important in research, and understanding how well approximate density functionals describe these interactions is vital. Previous research focused on small to moderate-sized molecules, but recent benchmarks allow for accurate computation of large molecular systems. Among 21 tested methods, PW6B95-D4, PW6B95-D3(BJ), revM11, M06-L, and MN15 are found to be the most accurate in predicting binding energies.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Energy & Fuels
Inga Buerger, Marc Linder
Summary: Thermochemical energy storage systems are traditionally passive, but can also be viewed from a gas storage perspective; incorporating gas flow control strategies can lead to new possibilities in design and control of such systems.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Energy & Fuels
Natalia Mazur, Henk Huinink, Hartmut Fischer, Pim Donkers, Olaf Adan
Summary: This study investigates the impact of caesium fluoride (CsF) incorporated through recrystallisation on the phase transitions of potassium carbonate (K2CO3). The addition of CsF significantly enhances the hydration kinetics of K2CO3 and accelerates the dehydration process. The presence of CsF also affects the dehydration process at equilibrium conditions, leading to a unique 2-step dehydration mode.
Article
Engineering, Chemical
Shadma Tasneem, Hakim S. Sultan, Abeer Ali Ageeli, Hussein Togun, Waleed M. Alamier, Nazim Hasan, Mohammad Reza Safaei
Summary: In this study, five powerful machine learning algorithms, including K-nearest neighbors (KNN), least absolute shrinkage and selection operator (LASSO), extreme gradient boosting (XGBoost), support vector machines (SVM) and Bayesian ridge accurate models, were used to predict the dynamic behavior of a reversible thermochemical reactions based system. The results showed that using polynomial regression and XGBoost algorithm provided the best predictions for NH4NO3 and KOH temperatures.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Energy & Fuels
X. C. Han, H. J. Xu, W. S. Hua
Summary: The potential thermochemical material MgO/Mg(OH)2 was modified with four additives and its decomposition behavior and kinetics were studied. It was found that CaTiO3 had a catalytic effect and increased the energy storage density to 971 J/g. Additionally, adding 6% graphite to the candidate material resulted in spectral absorption of more than 50%. The study provides necessary kinetics reference for numerical calculation of thermochemical heat storage.
Article
Polymer Science
Bjorn Erik Fristrup Ekbrant, Anne Ladegaard Skov, Anders E. Daugaard
Summary: The study demonstrates the catalytic effects of tertiary amines in amine-epoxy reactions and etherifications in epoxy systems. Experimental results show that different amines exhibit varying preferences in reactions, which can be confirmed through different analytical techniques.
Article
Chemistry, Physical
Qingzhao Chu, Baolu Shi, Hongyu Wang, Dongping Chen, Lijuan Liao
Summary: The study investigated hydrogen abstraction and addition reactions on polycyclic aromatic hydrocarbon monomers and quasi-surface models using the quasi-classical trajectory method. Results showed that the PAH size has a minor impact on hydrogen abstraction rates, but a clear size dependence on hydrogen addition rates. The preferred reaction pathway shifts from hydrogen abstraction to hydrogen addition reactions with increasing temperature.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Energy & Fuels
Zhongmiao Li, Jiaying Pan, Fuqiang Zhang, Yu He, Changwen Liu, Haiqiao Wei
Summary: In this study, the effects of ozone addition and octane sensitivity on GCI combustion were investigated. It was found that both factors have a pronounced influence on the combustion characteristics of GCI engines. Increasing octane sensitivity improves chemical reactivity, while ozone seeding reduces the disparities of combustion characteristics under different octane sensitivity conditions. Low concentrations of ozone seeding significantly promote GCI combustion.
Article
Energy & Fuels
Michael Lutz, Matthias Schmidt, Inga Buerger, Marc Linder
Summary: This research conducts a fundamental analysis of a novel thermochemical system, revealing the technical potential of metal hydrides as energy storage components and indicating the relationship between higher pressure ratio, increased storage density, and decreased efficiency.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Chemistry, Physical
Maria-Andreea Filip, Alex J. W. Thom
Summary: The development of multireference coupled cluster (MRCC) techniques in electronic structure theory has been challenging due to the complexity in expressing a multiconfigurational wavefunction within the single-reference coupled cluster framework. The multireference-coupled cluster Monte Carlo (mrCCMC) technique, based on the Monte Carlo approach, offers a simpler alternative but needs improvement in accuracy and computational cost. This paper explores incorporating ideas from conventional MRCC to the mrCCMC framework, resulting in methods with increased relaxation of the reference space and a better understanding of solutions to the mrCCMC equations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Review
Energy & Fuels
Zhendong Ye, Hongzhi Liu, Wantong Wang, Han Liu, Jing Lv, Fan Yang
Summary: This review focuses on the dehydration/hydration kinetics of pure salt hydrates and the desorption/sorption kinetics of composite salt hydrates. The rate of dehydration/desorption can be accelerated by increasing heating temperature or decreasing water vapor pressure, while low temperature and high water vapor pressure are usually beneficial for hydration/sorption kinetics. Smaller particle sizes and larger relative surface areas can enhance the reaction kinetics. The desorption/sorption kinetics of composite salt hydrates are generally faster than those of pure salt hydrates.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Chemistry, Physical
Junnan Shangguan, Alyssa J. R. Hensley, Leander Morgenstern, Zhishan Li, Jean-Sabin McEwen, Weihua Ma, Ya-Huei (Cathy) Chin
Summary: H-adatom at protic solvent-metal interfaces can form interfacial protons, which are more effective than free protons for electrophilic addition reactions on transition metal surfaces.
JOURNAL OF CATALYSIS
(2022)
Article
Thermodynamics
Sivanjaneya Reddy Yelugoti, Wei-Cheng Wang
Summary: This study experimentally investigated and numerically simulated the spray ignition characteristics of jet fuel with hydrogen and ozone seeding. The results showed that ozone addition can shorten the ignition delay, while hydrogen addition can prolong the ignition delay.
COMBUSTION AND FLAME
(2022)
Article
Environmental Sciences
S. Vijayakumar, Duminda S. Ranasinghe, David M. Wilmouth
Summary: This study investigated the kinetics of O-3 with halogen atoms over an expanded temperature range, using calculated rate coefficients to fit the Arrhenius equations and comparing them to recommended rate coefficients by NASA/JPL and IUPAC. The reactivity trends and pathways of these reactions were discussed in detail.
Article
Materials Science, Multidisciplinary
Zhaoyang Wang, Xiaobin Liao, Min Zhou, Fuzhi Huang, Kwadwo Asare Owusu, Jiantao Li, Zifeng Lin, Qi Sun, Xufeng Hong, Congli Sun, Yi-Bing Cheng, Yan Zhao, Liqiang Mai
Summary: In this study, a bifunctional electrocatalyst with abundant heterointerfaces and sulfur vacancies on graphene (Cu1Ni2-S/G) was prepared for oxygen reduction and alcohols oxidation reactions (ORR, AOR). The Cu1Ni2-S/G catalyst showed significantly enhanced ORR activity with long term stability and achieved a high Faradaic efficiency for ethyl acetate production during AOR. The study highlights the synergistic effects of interfacial coupling and vacancies engineering in tailoring catalytic activity and opens up new avenues for self-driven biomass electrocatalysis systems.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Chemistry, Physical
Ping Luo, Wenwei Zhang, Wanyue Cai, Zhen Huang, Gangyuan Liu, Chang Liu, Shiyu Wang, Feng Chen, Lixue Xia, Yan Zhao, Shijie Dong, Lu Xia
Summary: This study investigates the high-performance cathode based on VO2/carbon cloth composites with heterostructures interface through density functional theory (DFT) calculations. The results show that the H-VO2@CC cathode has extra activated sites at the interface, enhanced electrical conductivity, and structural stability, leading to improved performance for aqueous zinc-ion batteries. The study also evaluates the risks of material shedding and dissolution during the dis/charge process and explores the charge storage mechanism of H-VO2@CC.
Article
Materials Science, Multidisciplinary
Shidong Li, Zechao Zhuang, Lixue Xia, Jiexin Zhu, Ziang Liu, Ruhan He, Wen Luo, Wenzhong Huang, Changwei Shi, Yan Zhao, Liang Zhou
Summary: In this study, researchers have successfully constructed a novel VN@NC nanocomposite, which exhibits enhanced ORR activity and good long-term stability. This finding provides a reliable strategy for constructing NC-based hybrid electrocatalysts.
SCIENCE CHINA-MATERIALS
(2023)
Article
Engineering, Environmental
Wenwei Zhang, Jianfeng Liu, Wanyue Cai, Min Zhou, Wenhui Zhong, Gaofan Xiao, Ping Luo, Yan Zhao, Qinyou An
Summary: VO2(B) is a leading candidate cathode material for AZIBs, but the primary challenges of slow kinetics and limited actual capacity have not been resolved yet. In this study, the effects of ion doping on VO2(B) were investigated, and it was found that heteroatom (Cr, Mo, and W)-doped VO2(B) cathode can verify the theoretical calculation results. Among them, Mo-doped VO2(B) showed the best electrochemical performance, with excellent initial specific capacity (264.6 mA h g(-1)) and retention rate (81.4 %) at 3.0 A g(-1). It also exhibited a faster Zn2+ ion diffusion coefficient (2.1x10(-8) vs 2.6x10(-9) cm(2) S-1) compared to pure VO2(B). Furthermore, it achieved a promising energy density of 207.3 Wh kg(-1) at 0.1 A g(-1) and a power density of 3094.5 W kg(-1) at 5.0 A g(-1). This finding provides insights into the modification mechanism of heteroatom-doped materials and can guide electrode design for improved performance.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Jiaxin Ning, Donald G. Truhlar
Summary: The geometries, spin states, and bonding characteristics of NdO2 and SmO22+ were studied and compared using spin-orbit-free wave functions. The ground spin states and structures were found to be different for the two molecules, with NdO2 favoring a linear ONdO triplet structure and SmO22+ favoring a linear SmOO2+ quintet structure. The bonding characteristics were investigated using state-averaged complete active-space self-consistent-field (SA-CASSCF) calculations, which showed electron transfer from Nd to O in NdO2 but not between Sm and O in SmO22+.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Suman Bhaumik, Donald G. Truhlar
Summary: This article presents a method of adding a new type of activation function to a neural network to enforce low-dimensional constraints. By using this method, the interaction potential can be forced to approach zero when subsystems are too far separated to interact, even without sufficient training data. Additionally, improved potential energy surfaces for the 14 lowest (3)A' states of O-3 are provided, and a more general method called parametrically managed diabatization by deep neural network (PM-DDNN) is introduced to add other low-dimensional or lower-level knowledge to machine-learned potentials.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Xue Bai, Lang He, Wenyuan Zhang, Fei Lv, Yayun Zheng, Xirui Kong, Du Wang, Yan Zhao
Summary: Artificial photosynthesis offers a promising solution for converting solar energy and CO2 into valuable chemicals, addressing the issues of greenhouse effect and climate change. Researchers have developed a novel photocatalyst by growing Bi2MoO6 nanosheets on three-dimensional N,O-doped carbon (NO-C), which showed excellent performance in photocatalytic CO2 reductions. The designed photocatalyst ensured close contact between Bi2MoO6 and NO-C, providing abundant channels for CO2 diffusion, while NO-C enabled fast electron transfer. The step-scheme mechanism in this composite facilitated charge separation and retained strong redox capability.
Article
Chemistry, Physical
Maryam Mansoori Kermani, Donald G. Truhlar
Summary: We discovered that two different basis sets labeled as cc-pVxZ are widely used in calculations on Li compounds. However, these calculations produce different results, causing reproducibility issues. In this study, we examined the discrepancies between these supposedly equivalent basis sets for wave function and density functional calculations of Li clusters. We found deviations as large as 22 millihartrees among the basis sets. The noncanonical choices generally resulted in lower energies. Therefore, it is crucial to specify the version of the basis set used in calculations.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Computer Science, Interdisciplinary Applications
Wenqi Chen, Jingjing Zheng, Junwei Lucas Bao, Donald G. Truhlar, Xuefei Xu
Summary: The MSTor program is a computer program that calculates partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions. It can use multi-structural approximation with torsional anharmonicity (MS-T) based on either a coupled torsional potential or an uncoupled torsional potential. The program also includes eight utility codes for generating input files and comparison results. The 2023 version of MSTor introduces automatic identification of torsional modes with redundant internal coordinates.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Applied
Tong Yang, Wenna Zhang, Jiashun Wu, Siwei Zhu, Du Wang, Cheng Lei, Yan Zhao
Summary: Cu2Se nanosheets were coated on Ni(OH)2 nanocages surface through selenium incorporation-driven ion exchange. The resulting Ni(OH)2@Cu2Se hollow heterostructures showed high electrical conductivity and electrocatalytic activities. These structures enhanced glucose adsorption abilities and the robustness of the integrated nano-electrocatalyst, making them excellent for glucose sensing.
Article
Chemistry, Physical
Federico Zahariev, Peng Xu, Bryce M. Westheimer, Simon Webb, Jorge Galvez Vallejo, Ananta Tiwari, Vaibhav Sundriyal, Masha Sosonkina, Jun Shen, George Schoendorff, Megan Schlinsog, Tosaporn Sattasathuchana, Klaus Ruedenberg, Luke B. Roskop, Alistair P. Rendell, David Poole, Piotr Piecuch, Buu Q. Pham, Vladimir Mironov, Joani Mato, Sam Leonard, Sarom S. Leang, Joe Ivanic, Jackson Hayes, Taylor Harville, Karthik Gururangan, Emilie Guidez, Igor S. Gerasimov, Christian Friedl, Katherine N. Ferreras, George Elliott, Dipayan Datta, Daniel Del Angel Cruz, Laura Carrington, Colleen Bertoni, Giuseppe M. J. Barca, Melisa Alkan, Mark S. Gordon
Summary: Over the past five years, GAMESS has focused on developing new high-performance codes that can effectively and efficiently utilize advanced computer architectures. Efforts have been made to reduce the scaling of well-correlated methods and optimize the use of graphical processing units and accelerators. The addition of quasi-atomic orbital analysis provides an unbiased approach to understanding covalent bonds in complex wave functions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Zhuanfang Jing, Yongquan Zhou, Toshio Yamaguchi, Koji Yoshida, Kazutaka Ikeda, Koji Ohara, Guangguo Wang
Summary: Ionhydration plays a crucial role in various fields, but the nature of ion hydration at the molecular level remains inconsistently understood. This study combines neutron scattering, wide-angle X-ray scattering, and molecular dynamics to systematically quantify the hydration ability of alkali metal and halide ions based on static and dynamic hydration numbers. The static hydration number is determined from positional information, while the dynamic hydration number measures the average number of water molecules in the first coordination shell of an ion over a residence time. These hydration numbers provide valuable insights for understanding different natural phenomena.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Bo Long, Yu Xia, Yu-Qiong Zhang, Donald G. Truhlar
Summary: In this study, rate constants for the reaction of sulfur trioxide with two water molecules were calculated. It was found that the SO3 + H2O + H2O reaction mechanism is more important than the SO3 + (H2O)2 mechanism at altitudes between 5 and 50 km, and the rate ratio between the two mechanisms is greater than 20 at altitudes between 10 and 35 km.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Jiexin Zhu, Jiantao Li, Ruihu Lu, Ruohan Yu, Shiyong Zhao, Chengbo Li, Lei Lv, Lixue Xia, Xingbao Chen, Wenwei Cai, Jiashen Meng, Wei Zhang, Xuelei Pan, Xufeng Hong, Yuhang Dai, Yu Mao, Jiong Li, Liang Zhou, Guanjie He, Quanquan Pang, Yan Zhao, Chuan Xia, Ziyun Wang, Liming Dai, Liqiang Mai
Summary: This study reports a Bi3S2 nanowire-ascorbic acid hybrid catalyst that improves formic acid selectivity, activity, and stability at high voltages. It achieved over 95% faraday efficiency and high current densities for formate formation. The excellent catalytic performance can be attributed to a unique reconstruction mechanism and the stabilizing effect of ascorbic acid. When applied in a solid-state reactor system, the catalyst enabled efficient and continuous production of pure formic acid.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Zhihong Hu, Qimei Di, Bingzhi Liu, Yanbo Li, Yunrui He, Qingbo Zhu, Qiang Xu, Philippe Dagaut, Nils Hansen, S. Mani Sarathy, Lili Xing, Donald G. Truhlar, Zhandong Wang
Summary: Hydroperoxides play crucial roles in atmospheric oxidation, combustion, and catalytic reactions. This study developed a new method for synthesizing organic hydroperoxides and measured their photoionization cross-sections using mass spectrometry. The findings are important for improving chemical models and studying reaction kinetics.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)