Editorial Material
Engineering, Environmental
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
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Engineering, Chemical
Xin Ding, Seshasayee Mahadevan Subramanya, Yuqi Wang, Phillip E. Savage
Summary: The study found that adding K3PO4 and KOH had a significant positive effect on the hydrothermal liquefaction of pectin and chitin, increasing biocrude yields, while acidic conditions decreased yields. Additionally, additives altered the chemical composition of the biocrude, resulting in a higher fraction of low-boiling compounds in the chitin biocrude.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Correction
Engineering, Chemical
Phillip E. Savage, Sidi A. Benchirif, Brandon J. DeKosky, Ayman M. Karim
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Seshasayee Mahadevan Subramanya, Phillip E. Savage
Summary: Through experiments and predictive modeling, we discovered the diverse interactions and effects of biomass components during hydrothermal liquefaction, providing important insights for the processing of mixed biomass materials.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Multidisciplinary Sciences
Mahadevan Subramanya Seshasayee, Rachel Stofanak, Phillip E. Savage
Summary: The study found synergistic interactions between different biomass components and plastics during hydrothermal liquefaction, increasing oil yields. A component-additivity model was developed to predict oil yields in HTL experiments with mixtures containing plastics.
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)
Correction
Electrochemistry
Phillip E. Savage
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
(2021)
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)
