Article
Chemistry, Physical
Michael B. Hicks, Weidong Tong, Jason Kowalski, Akasha K. Purohit, Jimmy DaSilva, Erik L. Regalado
Summary: Monitoring reactions is essential for successful pharmaceutical processes. SFC provides a fast, efficient, and cost-effective alternative to traditional RPLC, particularly for species sensitive to water. The examples provided demonstrate how SFC can overcome challenges associated with RPLC and improve reaction monitoring outcomes.
JOURNAL OF SUPERCRITICAL FLUIDS
(2021)
Article
Chemistry, Physical
Changyifan Ren, Zhiwei Ge, Guobiao Ou, Zhenhua Ren, Liejin Guo
Summary: The supercritical water partial oxidation (SCWPO) process for ethanol involves nine reactions to generate gas products including H-2, CO, CH4, and CO2. Dehydrogenation and pyrolysis of ethanol are the main ways to produce H-2 in the early stage, while the water-gas shift reaction has the most significant impact on hydrogen production in the later stage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Engineering, Environmental
Ye Gao, Priscilla Dias Da Silva, Pedro J. J. Alvarez, Kyriacos Zygourakis
Summary: A novel methodology combining thermo-analytical measurements and mathematical methods was developed for the reliable pyrolytic treatment of specific soil/contaminant systems. This approach can be used to select operating conditions for achieving remediation objectives without inflating energy requirements, thereby reducing operating costs and process carbon footprint on a system-specific basis.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Engineering, Environmental
Jiantao Li, Fa Zheng, Qiushi Li, Muhammad Zohaib Farooq, Fawei Lin, Dingkun Yuan, Beibei Yan, Yingjin Song, Guanyi Chen
Summary: The effects of inherent minerals on the pyrolysis of oily sludge (OS) vary depending on temperature and mineral species. SiO2 has negligible effects on pyrolysis, whereas CaO and MgO result in stable liquid products and lower total petroleum hydrocarbons (TPHs) in solid residues. Fe2O3 and Al2O3 promote the formation of pyrolytic gases and long chain liquid products, albeit with decreased liquid product yields. Inherent minerals tend to inhibit N/S/Cl-containing pollutants during dehydration and devolatilization stages, but promote their release during thermal cracking and secondary reactions.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Antonino Scandurra, Valentina Iacono, Stefano Boscarino, Silvia Scalese, Maria Grazia Grimaldi, Francesco Ruffino
Summary: Non-enzymatic electrochemical glucose sensors play a crucial role in biomedical applications, enabling portable diabetic testing kits and continuous glucose monitoring systems. Nanostructured materials offer several advantages, such as high sensitivity and reduced dependence on analyte diffusion near the electrode-solution interface. This study focuses on modeling the chronoamperometric response of four electrodes made of nanostructured gold onto graphene paper.
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
Engineering, Chemical
Yuri Konstantinovich Tovbin
Summary: This paper discusses the possibilities of molecular-level modeling of supercritical processes and highlights the importance of the molecular theory based on the discrete-continuous lattice gas model in fulfilling the Second Law of thermodynamics. The theory provides a self-consistent description of equilibrium states and takes into account intermolecular interactions that affect the activation energies of elementary stages. It enables the description of chemical transformations and molecular transport rates at different temperatures and densities. The paper also considers the application of this theory in calculating bimolecular reaction rates and dissipative coefficients under supercritical conditions.
Article
Chemistry, Analytical
Shida Tang, Sharlin Liu, Brian P. Frank
Summary: This study investigated the feasibility of on-line supercritical fluid extraction-supercritical fluid chromatography-tandem mass spectrometry for rapid and automated determination of 16 priority polycyclic aromatic hydrocarbons. Different specialty columns were screened and method development was carried out using an octadecyl-silica column. Enhanced extraction efficiency was achieved through a gradient flow rate and gradient concentration of acetonitrile. Evaluation using standard reference materials showed the method's effectiveness but also discussed possible reasons for unsatisfactory recoveries with certain polycyclic aromatic hydrocarbons.
JOURNAL OF SEPARATION SCIENCE
(2021)
Article
Environmental Sciences
Yasser Hamidi, Seyed Ahmad Ataei, Amir Sarrafi
Summary: This study conducted a comprehensive and operational study on the biodegradation of total petroleum hydrocarbons (TPH) in oily sludge using semi-solid bioreactors. The removal efficiency was found to be effective, with some compounds completely decomposed by the microorganisms.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2021)
Article
Green & Sustainable Science & Technology
Novia Novia, Hasanudin Hasanudin, Hermansyah Hermansyah, Ahmad Fudholi, Vishnu K. Pareek
Summary: This article reviews the importance of bioethanol as an alternative to fossil fuels for environmental sustainability in the transport sector, and discusses recent advances in CFD modeling of bioethanol production processes. It highlights the need to consider mass and heat transfer in modeling industrial production processes, particularly when intensification machinery is used. Computational fluid dynamics (CFD) is the preferred method for comprehensive analysis of fluids.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2023)
Article
Environmental Sciences
Xiaowei Song, Xiaofeng Wu, Xiaoping Song, Cuijie Shi, Zhengdong Zhang
Summary: The study found that both biodegradable and nondegradable plastics interact with petroleum hydrocarbons in a similar manner, serving as transportation vectors for the compounds. Different types of microplastics exhibit variations in sorption capacity, likely related to their crystallinity and rubber state.
Review
Engineering, Environmental
Zhong Chen, Zhijian Zheng, Chunlan He, Jumei Liu, Rui Zhang, Qiao Chen
Summary: This review focuses on the treatment of oily sludge using sub-/supercritical water. Eight hydrothermal technologies for different purposes are summarized, including pressurized hot water extraction, thermal hydrolysis, hydrothermal carbonization, wet air oxidation, hydrothermal liquefaction, supercritical water upgrading, supercritical water oxidation, and supercritical water gasification. A general reaction pathway for sub-/supercritical water treatment of oily sludge is presented, with a particular focus on the chemical mechanism at temperatures above 350 °C. Two reaction maps illustrate the reaction pathways of aliphatic and aromatic hydrocarbons in oily sludge. This review provides detailed information, serving as a guideline for selecting suitable hydrothermal processes for specific oily sludge treatment and offering recommendations for further research.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
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
Environmental Sciences
Fasih Ullah Haider, Mukkaram Ejaz, Sardar Alam Cheema, Muhammad Imran Khan, Baowei Zhao, Cai Liqun, Muhammad Arslan Salim, Muhammad Naveed, Naeem Khan, Avelino Nunez-Delgado, Adnan Mustafa
Summary: The extraction and exploration of petroleum hydrocarbons are causing significant harm to the ecosystem, particularly soil and plants. PHs reduce seed germination, disrupt plant metabolic activity, and ultimately decrease crop yield. Various remediation techniques such as organic manure, compost, and phytoremediation can help mitigate PHs contamination and improve plant growth.
ENVIRONMENTAL RESEARCH
(2021)
Article
Biotechnology & Applied Microbiology
Monica Liliana Rodriguez-Uribe, Juan Jose Pena-Cabriales, Maria del Carmen Rivera-Cruz, John Paul Delano-Frier
Summary: Bioremediation is an effective strategy for restoring petroleum oil-contaminated soils, and a consortium composed of Pseudomonas cloritidismutans and Rhodococcus qingshengii showed promising results in degrading fresh crude petroleum oil (FCPO) in soil microcosms. However, the bioremediation efficiency of this consortium was significantly reduced by moderate salinity levels in the soil, highlighting the adverse effects of weathering and salinity on the remediation of petroleum oil-contaminated soils.
ENVIRONMENTAL TECHNOLOGY & INNOVATION
(2021)
Article
Energy & Fuels
Florence H. Vermeire, Syam Ukkandath Aravindakshan, Agnes Jocher, Mengjie Liu, Te-Chun Chu, Ryan E. Hawtof, Ruben Van de Vijver, Matthew B. Prendergast, Kevin M. Van Geem, William H. Green
Summary: Fuel microchannels for regenerative cooling in aviation technologies have gained attention. A kinetic model is developed to study the cracking chemistry of Jet A surrogate and optimize aviation technologies. The model is validated against experimental data and it demonstrates the advantage of detailed chemistry. Cross-reactions between different components are found to be essential.
Article
Thermodynamics
Matthew S. Johnson, Alon Grinberg Dana, William H. Green
Summary: This article introduces a workflow and tool for automatic generation and refinement of pressure-dependent networks in manual chemical kinetic model construction. It combines the capabilities of Reaction Mechanism Generator (RMG) software and Arkane software to generate reaction paths, determine thermochemistry, estimate rate coefficients, and use quantum chemical parameters for computation. The approach includes a flux-based algorithm to add isomers to the network and sensitivity analysis to identify important wells and barriers for refinement. Iterative refinement can improve accuracy, and the comprehensive network can be simplified to the most important channels and isomers.
COMBUSTION AND FLAME
(2023)
Article
Energy & Fuels
Nneka B. B. Ekwe, Maksim V. V. Tyufekchiev, Ali A. A. Salifu, Klaus Schmidt-Rohr, Zhaoxi Zheng, Alex R. R. Maag, Geoffrey A. A. Tompsett, Charles M. M. Cai, Emmanuel O. O. Onche, Ayten Ates, Winston O. O. Soboyejo, Robert Krueger, Michael T. T. Timko
Summary: This study focuses on using bamboo as a feedstock for the production of renewable sugars and highlights its potential as a rapid route to decarbonization in low- and middle-income economies. The research demonstrates the effectiveness of delignification and amorphization pretreatments in obtaining high yields of sugars. Furthermore, a comparison with corn stover reveals the economic advantages of bamboo-based bio-refineries.
Article
Thermodynamics
Jinhu Liang, Ruining He, Shashank S. Nagaraja, A. Abd El-Sabor Mohamed, Haitao Lu, Yousef M. Almarzooq, Xiaorui Dong, Olivier Mathieu, William H. Green, Eric L. Petersen, S. Mani Sarathy, Henry J. Curran
Summary: This study investigates the combustion characteristics of 2,3-dimethyl-2-butene (TME) and develops a detailed chemical kinetic model to describe its combustion. Measurements of ignition delay times and laminar flame speeds were conducted, and two kinetic mechanisms were constructed for simulating the experimental results.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Medicinal
Esther Heid, Charles J. McGill, Florence H. Vermeire, William H. Green
Summary: Characterizing uncertainty in machine learning models has gained interest recently for machine learning reliability, robustness, safety, and active learning. The total uncertainty is separated into contributions from data noise (aleatoric) and model shortcomings (epistemic), further dividing epistemic uncertainty into model bias and variance contributions. The influence of noise, model bias, and model variance in chemical property predictions is systematically addressed, revealing important trends in model performance associated with various factors such as noise level, data set size, model architecture, and ensemble size.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Xiaorui Dong, Gianmaria Pio, Farhan Arafin, Andrew Laich, Jessica Baker, Erik Ninnemann, Subith S. Vasu, William H. Green
Summary: This study created detailed oxidation mechanisms for the four isomers of butyl acetate (normal-, sec-, tert-, and iso-butyl acetate) at different temperatures and pressures. The majority of the butyl acetates were found to decompose into acetic acid and relevant butenes at elevated temperatures, making their ignition behaviors similar to butenes. The developed predictive models for biofuel chemistry were validated by comparing them with experimental data.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Review
Energy & Fuels
Sayandeep Biswas, Kariana Moreno Sader, William H. H. Green
Summary: The alternative concept of onboard hydrogen release shows promise in decarbonizing long-haul trucking, achieving cost parity with diesel and reducing greenhouse gas emissions. However, further research and development are needed to optimize the efficiency and integration of core components.
Article
Engineering, Chemical
Hao-Wei Pang, Michael Forsuelo, Xiaorui Dong, Ryan E. Hawtof, Duminda S. Ranasinghe, William H. Green
Summary: Polymer fouling is a common yet unresolved issue in the separation process downstream of a steam cracker, and a mechanistic understanding is needed to mitigate it. This study introduces a multiphase chemical kinetic model to predict the growth rate of polymer film in an industrial debutanizer distillation column. The model incorporates thousands of chemical reactions, hundreds of species in vapor-liquid equilibria, transport between phases, and flows between trays, which significantly influence fouling rate. The model is validated using experimental measurements, clarifying the mechanistic details of the fouling process and discussing challenges in predicting polymer fouling in industrial units.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Isaiah Borne, Kartik Saigal, Christopher W. Jones, Ryan P. Lively
Summary: Porous liquids are a new type of microporous material with inherent and stable porosity. They can be prepared by dispersing porous solids in a large amount of solvent or by dissolving microporous molecules. Type II porous liquids are stable thermodynamic solutions with demonstrable colligative properties, which significantly impact their potential applications. A facile method for determining the porosity of Type II porous liquid candidates is described, which involves assessing the partial molar volume of the porous host molecule dissolved in the solvent by measuring the densities of candidate solutions. Conventional CO2 isotherms confirm the porosity of these liquids and support the facile density method.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Medicinal
Sayandeep Biswas, Yunsie Chung, Josephine Ramirez, Haoyang Wu, William H. H. Green
Summary: This study developed a machine learning model that can predict critical properties and acentric factors of chemical compounds based on their SMILES representation, replacing expensive and time-consuming experiments. The model uses D-MPNN and graph attention network architectures, and incorporates additional atomic and molecular features, multitask training, and pretraining to optimize performance. It achieves state-of-the-art accuracies on both random and scaffold splits, and the dataset of critical properties and acentric factors is now publicly available along with the source code.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Flemming Holtorf, William H. Green
Summary: This paper examines the accuracy and convergence properties of the chemically significant eigenvalues method and its related dominant subspace truncation method in the energy-grained master equation. It proposes a viable alternative method for cases where the aforementioned methods may fall short.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yunsie Chung, William H. Green
Summary: This study assesses the accuracies of various quantum chemical and COSMO-RS levels of theory for the predictions of liquid phase rate constants and kinetic solvent effects. The results show that the omegaB97XD/def2-TZVP level of theory combined with the COSMO-RS method at the BP-TZVP level achieves the best performance.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Editorial Material
Computer Science, Artificial Intelligence
Kevin A. Spiekermann, Thijs Stuyver, Lagnajit Pattanaik, William H. Green
Summary: The commentary analyzes a recent article that presents a kernel ridge regression model for predicting reaction barrier heights and provides references and results that contradict the statements made in the article. The authors highlight three essential aspects for researchers to consider when creating models for chemical kinetics.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2023)
Article
Engineering, Chemical
Hao-Wei Pang, Michael Forsuelo, Xiaorui Dong, Ryan E. Hawtof, Duminda S. Ranasinghe, William H. Green
Summary: Polymer fouling is a common problem in the separation train downstream of a steam cracker, and a mechanistic understanding of this process is crucial for mitigation. In this study, a multiphase chemical kinetic model was developed to predict the polymer film growth rate in an industrial debutanizer distillation column. The model incorporates thousands of chemical reactions, vapor-liquid equilibria, and phase transport, all of which significantly affect fouling rate. The model was validated using experimental measurements, and the mechanistic details of the fouling process were elucidated, highlighting the challenges in accurately predicting polymer fouling in industrial units.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Jonathan W. Zheng, William H. Green
Summary: This study presents an experiment-based aqueous ionic solvation energy dataset, IonSolv-Aq, which is 2 times larger than the commonly used 2012 Minnesota Solvation Database. The results indicate that the popular implicit solvation models COSMO-RS and SMD can be corrected for systematic errors in predicting solvation free energies of singly charged ionic solutes in water. These findings emphasize the importance of larger experimental data sets for improving solvation model parametrization and evaluating performance.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
