Article
Computer Science, Interdisciplinary Applications
Weike Sun, Richard D. Braatz
Summary: Data analytics tools are transforming decision-making and design processes in manufacturing, but selecting the best method requires expertise. The Smart Process Analytics framework allows users to focus on goals rather than methods, effectively transforming manufacturing data into intelligent information through domain knowledge, data characteristics, and method selection through cross-validation.
COMPUTERS & CHEMICAL ENGINEERING
(2021)
Article
Health Care Sciences & Services
Yingxiang Huang, Dina Radenkovic, Kevin Perez, Kari Nadeau, Eric Verdin, David Furman
Summary: The study aims to help healthcare workers stratify and identify risks in COVID-19 patients by analyzing their characteristics. Features such as fever, use of immunosuppressant medications, use of mobility aids, shortness of breath, and severe fatigue were found to be most predictive of severe cases.
JOURNAL OF MEDICAL INTERNET RESEARCH
(2021)
Article
Chemistry, Physical
Dakeshwar Kumar Verma, Ruby Aslam, Jeenat Aslam, M. A. Quraishi, Eno E. Ebenso, Chandrabhan Verma
Summary: Computational models are powerful tools for designing efficient corrosion inhibitors, providing information on molecular interactions with metallic surfaces, inhibitor molecule orientation on surfaces, and the nature of metal-inhibitor interactions through adsorption energy. This allows for theoretical derivation of compound effectiveness as inhibitors before synthesis.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Thermodynamics
Said Taileb, Alejandro Millan-Merino, Song Zhao, Pierre Boivin
Summary: This numerical study presents a novel formulation based on a passive scalar variable to predict hydrogen auto-ignition in a hazardous jet flame. The model accurately describes auto-ignition in complex configurations without the need for chemical reaction and species equations. The results demonstrate the potential application of this model in various hydrogen safety and large-scale turbulent combustion scenarios.
COMBUSTION AND FLAME
(2022)
Article
Health Care Sciences & Services
Courtney Rees Lyles, Julia Adler-Milstein, Crishyashi Thao, Sarah Lisker, Sarah Nouri, Urmimala Sarkar
Summary: The study reveals that the progress of digital health tool uptake is hindered by external policy, regulatory demands, internal organizational workflow, and integration needs being prioritized over patient needs. Stakeholder alignment in engaging patients and frontline health care providers for digital health tool dissemination and evaluation is seen, but there are major areas of misalignment between groups such as venture capitalists and companies focusing on external policy while payers and providers focus on internal workflow.
JOURNAL OF MEDICAL INTERNET RESEARCH
(2021)
Article
Energy & Fuels
Cheng Shi, Peng Zhang, Changwei Ji, Liming Di, Zhaojun Zhu, Huaiyu Wang
Summary: The effects of turbulence-induced blade (TIB) configuration on ignition, combustion process, and emission performance in rotary engines were investigated using numerical simulations. The results show that introducing TIB improves turbulent flow, with the leading-blade rotor chamber exhibiting better combustion and emission characteristics. The TIB configuration has a greater impact on combustion improvement in pure gasoline engines.
Article
Chemistry, Physical
S. D. Zimur, Pratapsingh Gaikwad, A. V. Mali, Amit Prakash Patil, S. H. Burungale, P. D. Kamble
Summary: Tin-substituted cobalt ferrites (Co1-xSnxFe2O4) were synthesized and characterized for their structural, magnetic, and optical properties. The Sn substitution resulted in a single phase spinel structure with good crystallization and decreased crystallite size. The magnetic measurements demonstrated sufficient magnetic nature, and the bandgap values were close to the experimental value. The photocatalytic degradation of Rhodamine B showed good catalytic activity, with the highest degradation rate achieved using the Co0.5Sn0.5Fe2O4 catalyst. Artificial Neural Network (ANN) and Adaptive Neuro-Fuzzy Interface System (ANFIS) models were employed to simulate degradation efficiency, and the ANN4 model outperformed other models in predicting Rhodamine B degradation. This study highlights the potential of artificial intelligence models for precise prediction of degradation processes.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Energy & Fuels
Hongxin Wang, Nadezda Slavinskaya, Oskar Haidn
Summary: This study optimizes a 19-reactions H-2 oxidation chemical kinetic model with uncertainty quantification. The uncertainties of reaction rate constant parameters are estimated using a combination of deterministic and probabilistic approaches. The developed framework reduces uncertainty intervals and extends temperature validity range for high uncertainty level reaction rate constants. Monte Carlo simulations and polynomial regression are utilized to develop a response surface for model optimization. The optimized model demonstrates good predicting ability for H-2 combustion experimental data.
Article
Engineering, Chemical
Julia Pinto Athanazio de Azevedo, Mauricio Bezerra de Souza, Jose Carlos Pinto
Summary: The present study aims to develop a systematic approach for hazard identification using computational modeling and simulation tools. A methodology is proposed based on previous works, with new contributions regarding simulation preparation and process variable characterization. The application of the model for safety analysis and simulations in different hazard scenarios is explored through a case study.
Article
Engineering, Chemical
Sergio M. Vilas-Boas, Isabella W. Cordova, Dinis O. Abranches, Joao A. . P. Coutinho, Olga Ferreira, Simao P. Pinho
Summary: In this study, the Abraham and NRTL-SAC semi-predictive models were used to represent the solubility of different solutes in water and organic solvents. The models were calibrated using measured and literature data, and their predictive capabilities were tested on independent solvents. The results showed that NRTL-SAC performed better in the correlation/prediction approach, while COSMO-RS could produce satisfactory predictions even without experimental data.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Automation & Control Systems
Gongming Wang, Jing Bi, Qing-Shan Jia, Junfei Qiao, Lei Wang
Summary: In this article, an event-driven model predictive control with deep learning (EMPC-DL) is proposed for improving the running performance of wastewater treatment processes. The control law is designed using quadratic optimization based on the predictive output of an event-driven deep belief network (EDBN). Convergence and stability analysis of EMPC-DL are provided, and its feasibility and applicability are demonstrated on a benchmark simulation model.
IEEE TRANSACTIONS ON INDUSTRIAL INFORMATICS
(2023)
Article
Chemistry, Physical
H. Ghahraloud, M. Farsi
Summary: Hydrogen sulfide conversion to hydrogen and elemental sulfur is an environmentally friendly process that can address energy problems, waste management, global warming, and hydrogen supply in petrochemical and refinery plants. The designed process includes a thermal cracker and a catalytic isothermal reactor to minimize sulfur emissions. The results showed that the process is capable of producing 51.03 kmol/h of hydrogen and 84.92 kmol/h of sulfur as main products with negligible CS2 and COS emissions.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Review
Biotechnology & Applied Microbiology
Alei Ahmadi Kasani, Amin Esmaeili, Abooali Golzary
Summary: This study investigates the importance of choosing the right software in biorefinery operations to enhance performance, reduce costs, and mitigate environmental impacts. The study introduces various software tools and discusses their advantages, disadvantages, and practical applications.
ALGAL RESEARCH-BIOMASS BIOFUELS AND BIOPRODUCTS
(2022)
Article
Chemistry, Physical
Taichi Kuroki, Kazunori Nagasawa, Michael Peters, Daniel Leighton, Jennifer Kurtz, Naoya Sakoda, Masanori Monde, Yasuyuki Takata
Summary: This study develops a thermodynamic model for a hydrogen fueling station that accurately simulates the fueling process of supplying hydrogen from a high-pressure storage tank to a fuel cell electric vehicle tank. By using the same components and specifications as actual HFSs, the model can accurately predict temperature, pressure, and mass flow rate of hydrogen during the fueling process.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Thermodynamics
Amina Faizal, Amol Deshpande
Summary: This study investigated the application of unmixed combustion for generating superheated steam. The modified system using Cu-based Oxygen Storage and Release Material was found to be capable of producing superheated steam at desired conditions. The optimal ranges of operating parameters were suggested to achieve maximum heat transfer efficiency without affecting system operation.
APPLIED THERMAL ENGINEERING
(2022)
Article
Thermodynamics
Angiras Menon, Jacob W. Martin, Gustavo Leon, Dingyu Hou, Laura Pascazio, Xiaoqing You, Markus Kraft
Summary: The impact of localized sr-radicals on soot formation was explored based on their electronic structure and relative concentrations in flame conditions. It was found that different temperatures favor different structures on rim-based pentagonal rings. Localized sr-radicals were more concentrated at lower temperatures but became negligible at higher temperatures.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Thermodynamics
Dingyu Hou, Qingzhao Chu, Dongping Chen, Laura Pascazio, Markus Kraft, Xiaoqing You
Summary: This study investigated the sintering process of two homogeneous polycyclic aromatic hydrocarbon (PAH) clusters with diameters in the range of 3-6 nm using molecular dynamics simulations. Results showed the dependency of sintering rate on temperature and crosslinking level of PAH clusters.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Thermodynamics
Laura Pascazio, Jacob W. Martin, Angiras Menon, Dingyu Hou, Xiaoqing You, Markus Kraft
Summary: A new crosslinking reaction between two pentagonal rings around pericondensed aromatic molecules is proposed, leading to the formation of a stable aromatic molecule that may play a role in soot nucleation.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Thermodynamics
Mengda Wang, Junyu Mei, Xiaoqing You
Summary: This study investigated the effect of potassium chloride (KCl) addition on soot formation during ethylene pyrolysis using various characterization techniques. The results showed that with the addition of KCl, the nucleation of soot particles was not affected while the size growth of soot particles was inhibited, leading to smaller and more compact particles. Charge characteristics analysis also revealed that the multi-charged particles were neutralized by KCl, resulting in slower coagulation rates and smaller particles.
COMBUSTION AND FLAME
(2021)
Article
Engineering, Chemical
Girish Sharma, Mengda Wang, Michel Attoui, Xiaoqing You, Pratim Biswas
Summary: This study evaluated the performance of an ultrafine butanol based CPC for measuring alkyl ammonium halide ions and flame-generated particles, finding optimal operating conditions for detection efficiency. The flame generated particles of TiO2 and soot were activated more readily than alkyl ammonium halide salts, especially in smaller sizes, and negatively charged particles had higher activation efficiencies with butanol vapors.
AEROSOL SCIENCE AND TECHNOLOGY
(2021)
Article
Thermodynamics
Junyu Mei, Yuxin Zhou, Xiaoqing You, Chung K. Law
Summary: The study found that a small amount of oxygen can promote soot formation at lower temperatures of 1473 and 1573 K, but at 1673 K, total soot yield increases with higher fuel-rich conditions. Additionally, soot morphology is primarily influenced by temperature, leading to larger primary particles and less fractal aggregates at lower temperatures.
COMBUSTION AND FLAME
(2021)
Article
Engineering, Environmental
Guoliang Li, Sen Shao, Shuxiao Wang, Xiaoqing You, Junhua Li, Qingru Wu, Liwen Xu, Minneng Wen, Yu Wang, Kaiyun Liu
Summary: Flame synthesis technology was used to enhance thermal and hydrothermal resistance of Cu/Ce based catalysts for Hg-0 oxidation, resulting in smaller lattice size, more stable carrier structure, and more oxygen vacancies. The highly thermostable rutile form of TiO2 in the catalyst contributed to its excellent oxidation activity.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Energy & Fuels
Yage Gao, Xiaoqing You
Summary: The kinetics of hydrogen addition reactions of unsaturated fatty acid methyl esters were investigated by computing reaction rate constants at different theoretical levels, considering high-pressure limits and pressure-dependence, resulting in recommended rate constants for the development of combustion models.
Article
Engineering, Chemical
Dingyu Hou, Laura Pascazio, Jacob Martin, Yuxin Zhou, Markus Kraft, Xiaoqing You
Summary: This study investigated the coagulation process of two PAH clusters with diameter similar to 2 nm using reactive molecular dynamics simulations. The results showed that the coagulation efficiency decreases with increasing temperature, mainly due to the increased kinetic energy of atoms within the clusters at higher temperatures. Additionally, the introduction of surface sigma-radical site fraction could moderately improve the coagulation efficiency, suggesting a low efficiency of incipient soot nanoparticles with surface sigma-radicals in high temperature flame regions.
JOURNAL OF AEROSOL SCIENCE
(2022)
Article
Chemistry, Physical
Yuxin Zhou, Qingzhao Chu, Dingyu Hou, Dongping Chen, Xiaoqing You
Summary: In this paper, the condensation efficiency of polycyclic aromatic hydrocarbon (PAH) molecules on a quasi soot surface is studied using molecular dynamics simulations. The results show that the condensation efficiency increases with molecular mass but decreases with temperature. The presence of aliphatic chains on soot particle surfaces can lower the condensation efficiency significantly at higher temperatures. A condensation efficiency model is proposed and validated with experimental data.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Thermodynamics
Yuxin Zhou, Mengda Wang, Qingyan He, Xiaoqing You
Summary: By studying the soot maturity in a series of laminar premixed ethylene flames, it is found that soot particles grow bigger and become more mature in flames with higher maximum flame temperature (1809 and 1869 K), while soot maturity remains almost unchanged in flames with lower maximum flame temperature (1630 and 1724 K). The growth of soot particles is mainly controlled by particle coagulation or PAH condensation, rather than surface reactions. Higher equivalence ratio leads to faster soot size growth, but the particles from flames with lower equivalence ratio are more mature than those from flames with higher equivalence ratio.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Chemistry, Physical
Yuxin Zhou, Dingyu Hou, Xiaoqing You
Summary: The study examines soot particle size distributions in iron doped premixed ethylene flames using scanning mobility particle sizer measurements. It is found that iron addition promotes the growth in soot particle size, mainly due to enhanced particle coagulation. Molecular dynamics simulations investigating the coagulation of polycyclic aromatic hydrocarbon (PAH) clusters reveal that iron addition increases coagulation efficiency, but has no significant effect on collision frequency. The simulation results also show that iron addition promotes coronene cluster growth, leading to larger soot particle size in iron-doped flames.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Thermodynamics
Mengda Wang, Xiaoqing You
Summary: This work investigates the adsorption behavior of pyrene on the surface of 2-nm iron oxide nanoparticles in the temperature range of 600-2500 K using ReaxFF molecular dynamics simulations. The simulation results show that pyrene can form a core-shell structure by either physical or chemical adsorption on the iron oxide nanoparticle surface, consistent with experimental observations. At lower temperatures (600-1200 K), pyrene dimers are formed before physically adsorbing on the nanoparticle surface, while at higher temperatures (2000-2500 K), pyrene undergoes H abstraction by the oxygen atom of iron oxide and forms a C-Fe bond. In the intermediate temperature range (1200-2000 K), both physical and chemical adsorptions can occur.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Chemistry, Physical
Xiaoqing You, Ying Li, Huangrui Mo, Yuxin Gui
Summary: In this study, the Lennard-Jones parameters of benzene and polycyclic aromatic hydrocarbons interacting with bath gases were theoretically studied using three different computing methods. The results showed that while the SA method is reliable and the sigma-epsilon method is efficient, the eta-xi method is both reliable and efficient, capturing the anisotropic effects of molecular structure on L-J parameters better than empirical methods.
FARADAY DISCUSSIONS
(2022)
Article
Chemistry, Physical
Huangrui Mo, Xiaoqing You, Kai Hong Luo, Struan H. Robertson
Summary: This study focuses on determining the effective Lennard-Jones parameters between a polyatomic molecule and a bath gas molecule from interatomic interactions. An iterative search algorithm is developed to find orientation-dependent collision diameters and well depths on intermolecular potential energy surfaces. An orientation-averaging rule based on characteristic variables is proposed to derive the effective parameters. Three-dimensional parametric surfaces are constructed to quantitatively depict molecular anisotropy.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
