Article
Materials Science, Multidisciplinary
Yucheng Hu, Na Jin, Lei Sun, Zifeng Lin, Ying Liu
Summary: Density functional theory (DFT) simulations were conducted to investigate the migration characteristics of Li ions in perovskite-type vanadium oxides AVO3 (A = Ca, La, Ce, and La0.75Ca0.25). The formation energies of interstitial Li ions were calculated, followed by comparative analysis of the electronic structures and determination of Li ion migration paths and energy barriers. The results indicated that the Li ions occupy the 8d and 4c sites in AVO3. The average lithiation voltage and cell volume change were dependent on the composition of AVO3. The presence of interstitial Li ions improved the electrical conductivity, with La0.75Ca0.25VO3 showing enhanced conductivity compared to LaVO3. The migration paths and energy barriers were also determined for each composition.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Nutrition & Dietetics
Samuel J. McHaffie, Carl Langan-Evans, Juliette A. Strauss, Jose L. Areta, Christopher Rosimus, Martin Evans, Ruth Waghorn, James P. Morton
Summary: This study investigated the dietary practices and energy availability of adolescent female soccer players and found that their carbohydrate intake was inadequate during training and games, which may affect their performance. However, the prevalence of low energy availability among female team sport athletes may be overestimated.
Article
Materials Science, Multidisciplinary
Longfeng Zhao, Tingyu Liu, Hao Hu, Jiachen Zhu
Summary: The impact of Ca substitution at K sites on the electrical structures and optical characteristics of KH2PO4 crystals was investigated using first-principles method. The study found that defect CaKGreekano teleia is the easiest to form, and Ca-induced defect energy levels affect the bandgap and conduction band bottom position.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Engineering, Environmental
Guo-chang Song, Xing-yu Yang, Zhong-wei Li, Qiang Song
Summary: In this study, the adsorption of As2O3 by a mixture of CaO, SiO2, and Al2O3 was studied at 1200 degrees C using a fixed-bed experimental system. The coupling effects of Ca, Si, and Al enhanced the adsorption of As2O3, with multiple minerals showing higher adsorption capacity than single minerals. The adsorption amount of As first increased and then decreased with changes in the CaO:(SiO2 +Al2O3) and SiO2: Al2O3 ratios. The adsorbed As was mainly enriched in Ca-Si-Al mineral, including Ca2Al2SiO7. Density Functional Theory calculation revealed the formation of Al-O, O-As, and Ca-O bonds between As2O3 molecules and the Al, O, and Ca sites on the Ca2Al2SiO7 surface. Si and Al promoted electron transfer and enhanced the adsorption ability of the Ca sites. A Si/Al ratio close to 1:1 favored the formation of Si-O-Al structures, further enhancing the adsorption. These findings can guide the optimization of coal blending strategies and the modification of adsorbents to reduce As emissions during coal combustion.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Thermodynamics
Giovanni Barone, Annamaria Buonomano, Gianluca Del Papa, Robert Maka, Adolfo Palombo
Summary: This paper presents a novel dynamic simulation model to improve the sustainability of transportation systems equipped with diesel co-generators. The model determines the best operation/combination of generators and their optimal part load ratio in each simulation time step to minimize fuel consumption. The model takes into account the size of each installed diesel generator, number of engines, required power profile, route scheduling, and hourly weather data. The simulation results demonstrate significant energy savings and reduction in fuel consumption and CO2 emissions.
Article
Energy & Fuels
Yu Gong, Pan Liu, Yini Liu, Kangdi Huang
Summary: This study proposed a robust operation interval to cope with uncertainties in renewable energy systems, using a multi-objective optimization model and a two-layered nested framework to improve calculation efficiency. In a case study at China's Longyangxia hydro-photovoltaic power plant, the proposed method effectively reduced power generation losses caused by emergencies.
Article
Engineering, Electrical & Electronic
Francois Pacaud, Michel De Lara, Jean-Philippe Chancelier, Pierre Carpentier
Summary: Microgrids are recognized as an important tool for integrating decentralized renewable energies, but their management is complicated due to multiple stochastic productions and demands, as well as storage. This study introduces a network structure to microgrids, where buildings with production and storage capabilities can exchange energy surplus. The problem is formulated as a multistage stochastic optimization problem, and decomposition methods are shown to be faster and more efficient than existing algorithms.
IEEE TRANSACTIONS ON POWER SYSTEMS
(2022)
Article
Environmental Sciences
Qianqian Yin, Mengtian Liu, Yonghua Li, Heping Li, Zhengcheng Wen
Summary: Phosphate removal in water using biochar is widely studied. Density functional theory was employed to investigate the adsorption of phosphate on metal-modified biochar in water, showing that metal-modified biochar materials have better phosphate adsorption than unmodified biochar materials.
Article
Chemistry, Physical
Jiehua Li, Xuyang Zhou, Andrew Breen, Zirong Peng, Jing Su, Philipp Kuernsteiner, Maria Jazmin Duarte Correa, Huiyuan Wang, David Holec, Joachim Mayer, Gerhard Dehm, Marta Lipinska Chwanek
Summary: The formation and transformation mechanisms of Ca-rich Laves phases in Mg-Al-Ca-Mn alloys were investigated, revealing the divorced eutectic reaction responsible for the formation of C36 Laves phase and Mg-rich particles, as well as the processes involved in the transformation from C36 to C15 Laves phase, such as Mg out-diffusion, Al partitioning, and changes in stacking sequences.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Green & Sustainable Science & Technology
Dipanwita Deb, Nirupama Mallick, P. B. S. Bhadoria
Summary: This study aimed to simultaneously increase the biomass and carbohydrate accumulation of Anabaena variabilis by formulating an optimal growth condition. The optimized condition resulted in significantly higher biomass, carbohydrate yield, bioethanol yield, and co-product yield compared to the control. Overall, this research provides a robust approach to maximize bioethanol production and value, emphasizing the importance of optimizing growth conditions for cyanobacterial refinery processes.
Article
Engineering, Environmental
V. C. Lokhande, T. Hussain, A. R. Shelke, C. Lokhande, Taeksoo Ji
Summary: In this study, the effects of doping (Bi, Hf, and Nb) on the performance of tungsten oxide (WO3) based supercapacitors were analyzed. Substitutional doping was used to alter the properties and enhance the electrochemical charge storage performance. Experimental results, theoretical calculations, and simulations were employed to identify the factors influencing the performance of electrode materials in different electrolytes.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Analytical
Yanwen Wang, Xiangxin Han, Zheng Gao, Xiumin Jiang
Summary: This study investigated the composition and structure of alcohols in shale oil through experimental and theoretical calculations, and explored the pyrolysis mechanisms of two representative alcohols. The results revealed that the dissociation energies of C-C bonds were lower and the reaction of eliminating water had a low activation energy. The developed pyrolysis kinetic mechanisms provide a theoretical basis for the development of kinetic mechanisms of large molecular alcohols and accurate surrogate shale oil models.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2022)
Article
Chemistry, Physical
Arturo Torres, Jose Luis Casals, M. Elena Arroyo-de Dompablo
Summary: The study investigates a variety of compounds for potential application as cathode materials in rechargeable batteries with a Ca metal anode, evaluating their performances and characteristics.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Diwen Liu, Huan Peng, Rongjian Sa
Summary: The structure, stability, elastic, electronic, and optical properties of trigonal AZn2N2 (A = Ca, Sr, Ba) are simulated and compared in this work. BaZn2N2 is emphasized for its stability and physical properties. The calculated results show that all three compounds are thermodynamically and mechanically stable, and they are brittle materials. BaZn2N2 exhibits excellent light absorption capacity in the visible region, making it a desirable material for solar cell applications.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Article
Computer Science, Interdisciplinary Applications
Franciszek Seredynski, Tomasz Kulpa, Rolf Hoffmann
Summary: The paper presents a theoretical framework called Competitive Co-evolutionary Cellular Automata-based System for self-optimization of large distributed systems. It includes a multi-agent system using Cellular Automata for modeling, the Spatial Prisoner's Dilemma game for agent interaction, and a local evolutionary mechanism for agent competition. The study explores the conditions for the emergence of global collective behavior in a fully distributed manner based on achieving a Nash equilibrium. The importance of income sharing mechanism in the self-optimization process is also demonstrated.
JOURNAL OF COMPUTATIONAL SCIENCE
(2023)
Article
Materials Science, Paper & Wood
Hitomi Miyamoto, Udo Schnupf, Kazuyoshi Ueda, Chihiro Yamane
NORDIC PULP & PAPER RESEARCH JOURNAL
(2015)
Article
Plant Sciences
Neil P. J. Price, Frank A. Momany, Udo Schnupf, Todd A. Naumann
PHYSIOLOGICAL AND MOLECULAR PLANT PATHOLOGY
(2015)
Article
Biochemistry & Molecular Biology
Hitomi Miyamoto, Udo Schnupf, Michael F. Crowley, John W. Brady
CARBOHYDRATE RESEARCH
(2016)
Article
Biochemistry & Molecular Biology
Frank A. Momany, Udo Schnupf
Article
Biochemistry & Molecular Biology
F. A. Momany, U. Schnupf
CARBOHYDRATE RESEARCH
(2011)
Article
Biochemistry & Molecular Biology
Letizia Tavagnacco, Philip E. Mason, Udo Schnupf, Felicia Pitici, Linghao Zhong, Michael E. Himmel, Michael Crowley, Attilio Cesaro, John W. Brady
CARBOHYDRATE RESEARCH
(2011)
Article
Materials Science, Paper & Wood
U. Schnupf, F. A. Momany
Article
Biophysics
John W. Brady, Letizia Tavagnacco, Laurent Ehrlich, Mo Chen, Udo Schnupf, Michael E. Himmel, Marie-Louise Saboungi, Attilio Cesaro
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS
(2012)
Article
Agriculture, Multidisciplinary
Hitomi Miyamoto, Udo Schnupf, John W. Brady
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2014)
Article
Plant Sciences
Robert J. Bartelt, Bruce W. Zilkowski, Allard A. Cosse, Udo Schnupf, Karl Vermillion, Frank A. Momany
JOURNAL OF NATURAL PRODUCTS
(2011)
Article
Chemistry, Physical
Letizia Tavagnacco, Udo Schnupf, Philip E. Mason, Marie-Louise Saboungi, Attilio Cesaro, John W. Brady
JOURNAL OF PHYSICAL CHEMISTRY B
(2011)
Article
Chemistry, Physical
Letizia Tavagnacco, Olof Engstrom, Udo Schnupf, Marie-Louise Saboungi, Michael Himmel, Goran Widmalm, Attilio Cesaro, John W. Brady
JOURNAL OF PHYSICAL CHEMISTRY B
(2012)
Article
Chemistry, Physical
Udo Schnupf, Frank A. Momany
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2012)
Article
Chemistry, Physical
Frank Momany, Udo Schnupf
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2014)