Article
Energy & Fuels
Wen Cao, Shaoqi Wang, Lujing Ma, Shi Liu, Hui Jin, Wenwen Wei, Liejin Guo
Summary: This study investigated the effect of metal cations on the supercritical water gasification of phenol and found that metal cations increased the yield of CO2 and the efficiency of carbon gasification, facilitating the conversion of phenol to small molecule gaseous products. Ni2+ exhibited the strongest catalytic effect, and Mg2+, Mn2+, and Ni2+ were transformed into recyclable metal hydroxides and metal oxides.
Article
Thermodynamics
Cui Wang, Linfeng Li, Yunan Chen, Zhiwei Ge, Hui Jin
Summary: In this study, gasification experiments of wheat straw in supercritical water were conducted to analyze the gasification properties. A kinetic model of wheat straw was established to guide the acceleration of gasification. The results showed that increasing reaction time enhanced gasification significantly, while temperature became the limiting factor for hydrogen yield.
Article
Chemistry, Applied
Ning Wei, Botian Hao, Donghai Xu, Xu Liu, Mingyan Ma, Yang Guo
Summary: This study investigated the pathways and kinetics of hydrogen production from indole gasification in supercritical water. The addition of an oxidant was found to enhance gasification efficiency and increase the yields of H2 and CO2.
FUEL PROCESSING TECHNOLOGY
(2022)
Article
Energy & Fuels
Huifang Feng, Jingli Sun, Hui Jin, Jiajing Kou, Liejin Guo
Summary: The study found that adding phenol can increase coal gasification efficiency and inhibit char formation, leading to an increased hydrogen yield. Phenol effectively suppresses char formation and enhances char reactivity.
Article
Green & Sustainable Science & Technology
Zhigang Liu, Liang Wu, Yue Qiu, Fan Liu, Lei Yi, Bin Chen
Summary: Supercritical water gasification is an efficient and clean method for biomass conversion. This study investigated the conversion mechanism of phenol in supercritical water and compared it with the pyrolysis process. The results showed that phenol conversion for hydrogen production in supercritical water is more efficient, with higher carbon conversion and hydrogenation rates, compared to the pyrolysis system. The study also highlighted the advantages of supercritical water gasification, such as lower energy consumption and reduced tar formation.
Article
Energy & Fuels
Zhiyong Peng, Siqi Rong, Jialing Xu, Hui Jin, Jiawei Zhang, Fei Shang, Liejin Guo
Summary: Supercritical multi-component thermal fluid (SMTF) generation technology shows great promise for offshore heavy oil recovery. The first step involves hydrogen production through supercritical water gasification (SCWG), while oilfield wastewater can be used as a toxic waste for SMTF generation. The study conducted experiments to analyze the effects of Na2CO3 catalyst, temperature, and residence time on gas yield and carbon gasification efficiency (CE). The results showed that Na2CO3 catalysis improved gas yield and CE, with higher temperatures and longer residence times being beneficial. The research provides insights into the mechanism of SMTF generation technology.
Article
Chemistry, Analytical
Linhu Li, Xujun Li, Wen Cao
Summary: Supercritical water gasification (SCWG) is a clean technology for disposal and energy recovery of oily sludge. The study investigates the gaseous products of SCWG of oily sludge at different temperatures and residence times, and develops a kinetic model to optimize the production of H2 and CH4. The results show that H2 yield increases with temperature and residence time, while CH4 yield and carbon gasification efficiency peak at 600 degrees C. The liquid products contain alkene, acetone, benzene, toluene, ethyl -benzene, xylene, phenolic substances, and PAHs.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Article
Green & Sustainable Science & Technology
Bingru Lu, Bin Bai, Ruiheng Zhang, Jingnan Ma, Liuhao Mao, Jinwen Shi, Hui Jin
Summary: This study conducted experiments on the behavior of polyoxymethylene (POM) plastics in supercritical water gasification (SCWG). The effects of temperature, residence time, feedstocks concentration, and pressure on the gasification reaction were investigated, and the optimum conditions for POM plastics gasification were determined. It was found that increasing temperature significantly improved the gasification efficiency, while increasing concentration reduced the gasification rate. Under the optimal conditions, the carbon gasification efficiency reached 97.15%.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Chemistry, Physical
Pai Peng, Shenghui Guo, Linhu Li, Hui Jin, Zhiwei Ge, Liejin Guo
Summary: This study proposes an effective pretreatment method for PCOS and demonstrates that both time and temperature have promoting effects on gas production. Polycyclic aromatic hydrocarbons are considered as significant obstacles during gasification. The results show that high carbon gasification efficiency and maximum hydrogen yield can be achieved under specific conditions.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Review
Thermodynamics
Jingwei Chen, Qiteng Wang, Zhengyong Xu, E. Jiaqiang, Erwei Leng, Feng Zhang, Gaoliang Liao
Summary: Supercritical water gasification of coal is a promising clean coal conversion technology with advantages such as high efficiency and reduced emissions. However, achieving complete gasification at low temperatures remains a challenge, which can be addressed through factors like temperature, oxidant, and catalysts.
ENERGY CONVERSION AND MANAGEMENT
(2021)
Article
Thermodynamics
Yunan Chen, Lei Yi, Wenwen Wei, Hui Jin, Liejin Guo
Summary: The study on sewage sludge gasification in supercritical water found that temperature is the main factor affecting hydrogen yield, gasification efficiency, carbon gasification efficiency, and hydrogen yield potential. Additionally, the addition of mixed catalysts can promote reactions and the formation of hydrogen.
Article
Energy & Fuels
Deming Zhang, Bin Bai, Runyu Wang, Jiajing Kou, Wenwen Wei, Hui Jin, Liejin Guo
Summary: The study investigated the impact of K2CO3 and Al2O3 on ash agglomeration in coal SCWG, finding that K2Si2O5 plays a cohesive role between ash particles whereas Al2O3 can effectively solve this issue and enhance carbon gasification efficiency.
Article
Engineering, Environmental
Lei Yi, Le Wang, Liejin Guo, Ke Cheng, Hui Jin, Yunan Chen, Wen Cao
Summary: The study utilized supercritical water gasification technology to treat UDMH wastewater, with a spiral continuous reactor showing promising results. The addition of KOH could achieve a carbon gasification efficiency close to 100%, with a maximum hydrogen yield of 21.6 mol/kg under specific conditions.
JOURNAL OF WATER PROCESS ENGINEERING
(2021)
Article
Chemistry, Physical
Ali Karimi, Negar Kazemi, Omid Tavakoli, Azadeh Ebrahimian Pirbazari
Summary: This study investigated the supercritical water gasification of black liquor for hydrogen production, finding that the hydrogen yield could be enhanced by optimizing temperature and reaction time. The addition of heterogeneous catalysts and other biomass like wood residue and formic acid further improved the hydrogen production.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Engineering, Environmental
Xinyu Cui, Haoran He, Dan Xie, Lixiao Zheng, Xuebin Wang, Zhao Jiang, Donghai Xu, Yang Guo
Summary: This study investigates the impact of sulfur toxicity on the performance of Ru-based catalysts in supercritical water gasification of glycerol through systematic experimental and kinetic studies. The main effect of catalyst sulfur poisoning is a decrease in catalytic activity for the water-gas shift reaction due to competition between sulfur and CO at the active site. CO production increases with increasing sulfur concentration, while H-2 yield gradually decreases. DFT calculations confirm that the presence of surface S reduces the adsorption energy of CO, promoting its desorption.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Applied
Jennifer N. Jocz, Phillip E. Savage, Levi T. Thompson
Summary: The study identified a library of catalytic materials that are thermodynamically stable under hydrodenitrogenation conditions, selecting a Pt/TiO2 catalyst for experiments. Results showed that the Pt/TiO2 catalyst exhibited high activity for propylamine in supercritical water, experiencing minimal dissolution at 500 degrees C.
Article
Engineering, Environmental
David C. Hietala, Phillip E. Savage
Summary: This study presents a kinetic model for hydrothermal liquefaction of microalgae, utilizing experimental data to accurately describe reaction pathways and product yields. The model can optimize process metrics and enhance overall system sustainability and energy return on investment.
CHEMICAL ENGINEERING JOURNAL
(2021)
Editorial Material
Engineering, Chemical
Phillip E. Savage
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Editorial Material
Chemistry, Organic
Krishna N. Ganesh, Deqing Zhang, Scott J. Miller, Kai Rossen, Paul J. Chirik, Marisa C. Kozlowski, Julie B. Zimmerman, Bryan W. Brooks, Phillip E. Savage, David T. Allen, Adelina M. Voutchkova-Kostal
Editorial Material
Chemistry, Applied
Krishna N. Ganesh, Deqing Zhang, Scott J. Miller, Kai Rossen, Paul J. Chirik, Marisa C. Kozlowski, Julie B. Zimmerman, Bryan W. Brooks, Phillip E. Savage, David T. Allen, Adelina M. Voutchkova-Kostal
ORGANIC PROCESS RESEARCH & DEVELOPMENT
(2021)
Correction
Engineering, Chemical
Phillip E. Savage, Sidi A. Benchirif, Brandon J. DeKosky, Ayman M. Karim
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Agricultural Engineering
Xin Ding, Seshasayee Mahadevan Subramanya, Kayley E. Waltz, Yuqi Wang, Phillip E. Savage
Summary: The hydrothermal liquefaction (HTL) of starch, cellulose, pectin, and chitin was investigated using various catalysts. Co-Mo/γ-Al2O3 showed the highest biocrude yields and had little effect on the elemental composition of the biocrudes. A component additivity model accurately predicted the biocrude yields.
BIORESOURCE TECHNOLOGY
(2022)
Correction
Energy & Fuels
Xin Ding, Seshasayee Mahadevan Subramanya, Tao Fang, Yang Guo, Phillip E. Savage
Article
Engineering, Chemical
Bita Motavaf, Sofia H. Capece, Tomer Eldor, Phillip E. Savage
Summary: The study involved carbonizing and liquefying simulated food waste in two stages to produce bio-oil and recover nitrogen. The pyrolysis process yielded the most biochar from the biomass feedstock, while hydrothermal treatment was more effective for nitrogen recovery. The two-step approach allowed for higher energy recovery and nitrogen recovery compared to single-step hydrothermal liquefaction.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Editorial Material
Engineering, Chemical
Phillip E. Savage
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Editorial Material
Engineering, Chemical
Phillip E. Savage
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Editorial Material
Engineering, Chemical
Phillip E. Savage
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Energy & Fuels
Seshasayee Mahadevan Subramanya, Nicholas Rios, Abbey Kollar, Rachel Stofanak, Katherine Maloney, Kayley Waltz, Lucas Powers, Chinmayee Rane, Phillip E. Savage
Summary: We utilized 352 published data points to develop and compare multivariate linear regression, regression tree, and random forest models for predicting the chemical composition of light oil from hydrothermal liquefaction of biomass. The random forest model showed the best prediction ability, followed by the regression tree and multivariate linear regression models, as indicated by the mean absolute error from ten-fold cross-validation. The random forest method also proved to be more scalable for extrapolation beyond the dataset range compared to multivariate linear regression. Furthermore, the study revealed previously unknown ternary interactions identified by the multivariate linear regression model, such as the involvement of lipid, lignin, and protein in increasing the abundance of N-containing compounds in the light oil. However, experimentation with lipid, lignin, and protein model compounds demonstrated the formation of undesirable long-chain amides in the oil, highlighting the importance of understanding the HTL process chemistry.
Article
Chemistry, Multidisciplinary
Patricia Pereira, Phillip E. Savage, Christian W. Pester
Summary: Post-consumer PET was hydrolyzed in pure water to produce TPA over a wide range of temperatures and pressures. The highest TPA yields were obtained by catalyzing the hydrolysis of molten PET in saturated liquid water. Rapid heating and isothermal hydrolysis also resulted in high TPA yields within a shorter time.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Editorial Material
Engineering, Chemical
Phillip E. Savage
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)