Article
Engineering, Environmental
Yan Liu, Jianfa Gao, Qingyao Zhu, Xi Zhou, Wenhai Chu, Jingxiong Huang, Changkun Liu, Bo Yang, Mengting Yang
Summary: This study reports the effective degradation of halogenated aromatic disinfection byproducts (DBPs) by ZVI/Cu and establishes a novel mechanism-based quantitative structure-activity relationship model to predict degradation rate constants. The study found that ZVI/Cu can effectively degrade not only aliphatic DBPs but also new emerging aromatic DBPs formed in chlorinated and chloraminated drinking water. A quantitative structure-activity relationship model was developed to predict the degradation rate constants of other aromatic DBPs, and optimized descriptors were identified.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel
Summary: QSAR methods are commonly used in drug discovery, where pharmacophores provide advantageous properties for building quantitative SAR models that can generalize to different datasets with low requirements.
JOURNAL OF CHEMINFORMATICS
(2021)
Article
Environmental Sciences
Ali Shahi, Hamed Vafaei Molamahmood, Naser Faraji, Mingce Long
Summary: In this study, quantitative structure-activity relationship (QSAR) models were developed to predict the second-order rate constant (k(app)) for the reaction of peracetic acid (PAA) with various organic contaminants. The models, based on different molecular descriptors, were proven to be accurate and reliable in predicting the removal efficiency of organic contaminants in wastewater treatment.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2022)
Article
Engineering, Environmental
Roujia Du, Qianxin Zhang, Bin Wang, Jun Huang, Shubo Deng, Gang Yu
Summary: To predict the photolysis rate of pharmaceuticals and personal care products (PPCPs) in natural water environments, it is crucial to understand the reaction rates between dissolved organic matter (DOM) and PPCPs. However, there is a lack of measured data and prediction models for this important photochemical parameter. In this study, a reaction rate coefficient (αDOM) was introduced to describe the apparent rate of DOM-involved photoreactions of PPCPs. QSAR models were then developed using chemical and water quality descriptors, and a comprehensive photolysis model incorporating these QSAR models was established to enable more accurate predictions of PPCPs' photolysis rates.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Environmental Sciences
Xiaochen Qi, Na Liu, Zhongen Tang, Wenjuan Ou, Chuanqi Jian, Yutao Lei
Summary: In this study, a QSAR model was developed using particle swarm optimization and an extreme learning machine to understand the laws of kapp values of organic compounds during degradation by Fe (VI). The model was verified to have high reliability and predictability. Constructing the QSAR model facilitates kapp prediction for Fe (VI) in the degradation of various organic compounds, improves the understanding of the degradation mechanism, and reduces the pressure on human and material resources caused by experiments.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Environmental Sciences
Han Ding, Jiangyong Hu
Summary: In this study, a quantitative structure-activity relationship (QSAR) model was developed to predict the second-order rate constants between aromatic contaminants and a sulfate radical. The model successfully established the relationship between logk(SO4 & BULL;-) and three molecular descriptors, and its reliability and applicability were statistically confirmed.
Article
Chemistry, Medicinal
S. Bhuvaneswari, V. Bala Aakash, N. Ramalakshmi, S. Arunkumar
Summary: In this study, QSAR analysis was conducted on a series of 61 compounds with thiazole and benzthiazole moiety for inhibition of the DNA gyrase enzyme of Escherichia coli. Four models were identified as the best, with good predictive power and stability. Compounds with thiazole and benzthiazole moiety showed potential as lead molecules for inhibiting DNA gyrase enzyme, indicating possibilities for lead optimization based on QSAR results.
PHARMACEUTICAL CHEMISTRY JOURNAL
(2021)
Review
Chemistry, Medicinal
Ranita Pal, Shanti Gopal Patra, Pratim Kumar Chattaraj
Summary: This article discusses the importance of predicting biological activity/property through QSAR modeling and the application of global conceptual density functional theory (CDFT) in comparing the effects of electrophilicity index (omega) and hydrophobicity parameters (logP, (logP)(2)) on compound toxicity and disease curing activity.
Article
Polymer Science
Yajuan Shi, Mengxian Yu, Jie Liu, Fangyou Yan, Zheng-Hong Luo, Yin-Ning Zhou
Summary: A generalized QSPR model for predicting kp using NI-based descriptors was developed in this work. The model shows excellent performance compared to literature values and the Arrhenius parameters exhibit clear kinetic behavior. Additionally, the model allows for prediction of kp values for monomer mixtures and new monomers.
Article
Engineering, Mechanical
Xi Liu, Yang Wang, Erik Verriest
Summary: This paper introduces a unified minimum-mean-square-error (MMSE) estimation framework for the simultaneous input-state estimation problem in discrete-time linear stochastic systems with unknown input. It compares the FIC estimator with other estimators, demonstrating its superiority in handling unknown input dynamics.
MECHANICAL SYSTEMS AND SIGNAL PROCESSING
(2021)
Article
Chemistry, Multidisciplinary
Yan-Hua Fu, Yanwei Zhang, Fang Wang, Ling Zhao, Guang-Bin Shen, Xiao-Qing Zhu
Summary: This article focuses on studying the rate constants of 25 hydrogen atom transfer reactions between phenols and PINO and DPPH radicals. Thermo-kinetic parameters Delta G(not equal o)(XH) were obtained and bond dissociation free energies Delta G(o)(XH) were calculated. The H-donating abilities of phenols and the H-abstraction abilities of phenol radicals were evaluated based on these parameters.
Article
Chemistry, Physical
Aboozar Khajeh, Mehdi Shakourian-Fard, Khalil Parvaneh
Summary: New QSPR models were developed to predict the melting and freezing points of deep eutectic solvents (DESs) using MPSO and MLR to select subsets of descriptors, resulting in two linear models. Experimental data sets were divided into training and test sets, with the models showing good predictive capability.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Analytical
Yue Liu, Xiaobing Chen, Jianchen Zhao, Wenjie Jin, Kun Zhang, Jiao Qu, Ya-nan Zhang, Guangchao Chen, Willie J. G. M. Peijnenburg
Summary: Organic compounds can generate hydroxyl radicals (OH) through excited triplet states, and investigating their generation mechanism and quantum yield is crucial for understanding indirect photochemical processes in the environment. In this study, the OH quantum yields of 20 organic compounds were determined experimentally and a quantitative structure-activity relationship (QSAR) model was developed to predict the yields for organic pollutants. The results indicate that electron distribution and electronegativity of organic compounds are the main factors determining OH generation.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Environmental Sciences
Lukman K. Akinola, Adamu Uzairu, Gideon A. Shallangwa, Stephen E. Abechi
Summary: Two quantitative structure-activity relationship models were developed to predict the estrogenic activities of OH-PCBs. The models were found to be robust, reliable, and suitable for predicting the estrogenic activities of untested OH-PCB congeners.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2023)
Article
Mechanics
Natalia Pingaro, Angelo Savio Calabrese, Gabriele Milani, Carlo Poggi
Summary: This study proposes a novel and simple analytical model for Steel Reinforce Grout (SRG)-strengthened specimens subjected to direct shear tests. The model assumes all nonlinearity at the interface between reinforcement chords and mortar, while the substrate is assumed perfectly glued to mortar and the steel grid is considered linear elastic. The interface tangential stress-slip relationship is assumed discontinuous and multi-linear, with a non-vanishing residual tangential strength leading to pseudo-linear hardening. The model's reliability is assessed by comparing its results with experimental data obtained for SRG-strengthened concrete specimens.
COMPOSITE STRUCTURES
(2023)
Article
Energy & Fuels
Zehua Pan, Jian Shen, Jingyi Wang, Xinhai Xu, Wei Ping Chan, Siyu Liu, Yexin Zhou, Zilin Yan, Zhenjun Jiao, Teik-Thye Lim, Zheng Zhong
Summary: This study proposes a diesel-fueled SOFC distributed power generation system and conducts thermodynamic analysis. The water condenser is found to be vital for improving system efficiency, while the presence of H2S can lead to a decrease in system efficiency and potential irreversible damage.
Article
Engineering, Environmental
Guicai Liu, Xinyi Wu, Ya Zhao, Andrei Veksha, Apostolos Giannis, Teik Thye Lim, Grzegorz Lisak
Summary: CuO Oxygen carrier (OC) and Ba/Sr sorbent supported by Mg-Al composites synthesized by mechanical mixing exhibited great reactivity and stability during the three-stage MSW syngas chemical looping combustion and HCl adsorption (CLCA) process. The Ba/Sr sorbent slightly influenced the redox ability of OC but had no impact on MSW syngas combustion, maintaining stability for 20 cycles. Higher H2O content and temperature facilitated sorbent regeneration for better HCl adsorption efficiency, and Ba-loading composite showed superior HCl adsorption performance due to its better regeneration efficiency. The migration of CuO/Cu to the surface enhanced stability in mechanical strength, elemental composition, and redox ability during long-term operation.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Environmental
Wen Jie Lee, Yueping Bao, Arvin Liangdy, Xiao Hu, Teik-Thye Lim
Summary: This study evaluated the application of a catalytic ceramic membrane in the degradation of recalcitrant micropollutants in the Hybrid Oxidation Separation Technology. The Ce-CCM/O-3 HOST process showed efficient degradation and mineralization of micropollutants with low oxidant consumption, while the Co-CCM/PMS HOST process exhibited selective degradation of specific pollutants. The study also identified reactive oxygen species and tested the robustness of the system using real water matrices.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Environmental Sciences
Boon Chong Ong, Hong Kit Lim, Chor Yong Tay, Teik-Thye Lim, ZhiLi Dong
Summary: Introducing cobalt-based polyoxometalates (CoV-POMs) into peroxymonosulphate (PMS) greatly enhances the catalytic activation for a complete degradation of organic dyes. The CoV-POMs exhibit non-toxic behavior towards normal cells and also showcase anticancer properties against lung and breast adenocarcinoma cells, indicating their potential for large-scale wastewater treatment and cancer therapy.
Article
Engineering, Environmental
Arvin Liangdy, Wen Jie Lee, Panyawut Tonanon, Richard David Webster, Shane Allen Snyder, Teik-Thye Lim
Summary: A catalytic ceramic membrane (CCM) impregnated with Co-Mn-oxide via citrate sol-gel method was used to activate peroxymonosulfate (PMS) and degrade sulfamethoxazole (SMX). The Co-Mn bimetallic oxides exhibited higher catalytic activity compared to their single oxides due to the synergistic effect between the two cations. Optimal performance of the CCM/PMS process was achieved by controlling catalyst loading, oxidant dosage, and pollutant concentration.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Lek Hong Lim, Preston Tan, Wei Ping Chan, Andrei Veksha, Teik-Thye Lim, Grzegorz Lisak, Wen Liu
Summary: Waste-to-Energy through MSW incineration is an effective waste management strategy, but it releases CO2 and produces ash. This study explores the use of ash-derived sorbents for CO2 capture. The analysis shows that the addition of certain fuels increases the cost of electricity, but also reduces CO2 emissions. Optimizing energy-intensive processes and policy support are important for further improvement and adoption of negative emission technologies.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Satya Brat Tiwari, Thomas J. N. Hooper, Andrei Veksha, Wei Ping Chan, Xunchang Fei, Wen Liu, Grzegorz Lisak, Teik-Thye Lim
Summary: This study investigated the leaching of phosphorus from sewage sludge (SS) using alkaline treatment, with the addition of alum sludge (AS) and acidic pretreatment. The results showed that the addition of AS improved the recovery efficiency of phosphorus during alkaline leaching, and acidic pretreatment prevented the loss of inorganic phosphorus. This method can be applied globally to improve phosphorus leaching efficiency from SS and achieve dual waste management.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Chat How Joewin Koh Yang, Guicai Liu, Wei Ping Chan, Ya Zhao, Mei Ping Vernette Chin, Wen Liu, Teik Thye Lim, Grzegorz Lisak
Summary: The utilization of ferric sludge as an oxygen carrier (OC) for chemical looping combustion (CLC) of municipal solid waste (MSW) syngas was explored. The performance of ferric sludge in CLC and simultaneous HCl removal was evaluated and compared with iron ore as a benchmarked OC. The results showed that ferric sludge performed better than iron ore in terms of syngas combustion efficiency and HCl removal. Temperature comparison revealed that ferric sludge performed better at lower CLC temperature. Agglomeration was observed when ferric sludge was used in extended CLC cycles, but it was reduced when inert alpha-Al2O3 support was used.
CHEMICAL ENGINEERING JOURNAL
(2023)
Review
Engineering, Environmental
Arvin Liangdy, Wen Jie Lee, Yueping Bao, Wen-Da Oh, Teik-Thye Lim
Summary: The hybrid catalytic oxidation and membrane filtration process is becoming a popular research topic for removing micropollutants in water. This review focuses on the use of metal oxide-functionalized catalytic ceramic membranes (CCMs) in sulfate radical-based hybrid processes. The fabrication methods of MeOx-CCMs and various characterization techniques are discussed. The importance of intrinsic catalytic and membrane properties in the hybrid process is emphasized, as well as the challenges in real water remediation.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Boon Chong Ong, Zhong Chen, Teik-Thye Lim, ZhiLi Dong
Summary: In this study, an effective hole scavenger layer of polyoxometalates (POMs) with excellent redox properties and high durability is coated on titanium dioxide (TiO2) nanorods to enhance the photoelectrochemical (PEC) water oxidation activity. The Co-POMs layers on TiO2 can effectively retard the recombination of photoinduced electron-hole pairs by extracting and transporting the generated holes, resulting in improved overall PEC performance under neutral conditions. This work provides a facile and promising method for promoting PEC water oxidation by depositing Co-POMs layers on TiO2 nanorods.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Engineering, Electrical & Electronic
Xiuchuan Sun, Jian Chen, Haoran Zhao, Wen Zhang, Yicheng Zhang
Summary: This study proposes a novel two-stage sequential disaster recovery strategy for resilient cyber-physical distribution power systems, taking into consideration cyber-physical collaborative optimization. The strategy integrates transportation, cyber, and physical networks to achieve efficient load recovery and introduces a repair-event-triggered mechanism to facilitate collaboration among maintenance crews. The effectiveness and applicability of the proposed model are verified using two different test systems.
IEEE TRANSACTIONS ON SMART GRID
(2023)
Article
Environmental Sciences
Wanyi Huang, Yixing Yuan, Dan Zhong, Peng Zhang, Arvin Liangdy, Teik-Thye Lim, Wencheng Ma, Yuan Yuan
Summary: We compared the elimination of 5-bromosalicylic acid (BSA) in goethite (alpha-FeOOH)/H2O2 and lepidocrocite (gamma-FeOOH)/H2O2 systems. BSA could be adsorbed on alpha- and gamma-FeOOH and effectively degraded after the addition of H2O2. The systems showed differences in adsorption kinetics and degradation mechanisms, with gamma-FeOOH having greater adsorption ability and alpha-FeOOH performing better in catalyzing the decomposition of H2O2.
Article
Engineering, Environmental
Amadu T. Bah, Ziyi Shen, Junna Yan, Feihu Li, Teik Thye Lim
Summary: By combining batch adsorption enrichment with struvite crystallization, we prepared ternary layered double hydroxides (LDHs) with P-preferring elements and evaluated their performance in recovering P from water. The LDHs demonstrated high P adsorption capacities and the recycling tests showed good enrichment for P. Moreover, more than 96% of phosphorus in the P-enriched eluates can be efficiently reclaimed via struvite crystallization. These findings demonstrate the feasibility of combining adsorption enrichment with struvite crystallization for P recovery.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Engineering, Electrical & Electronic
Tingting Zhang, Wen Zhang, Qi Zhao, Jian Chen, Yicheng Zhang
Summary: This article proposes an adaptive particle filter method by using randomized quasi-Monte Carlo sampling to enhance computational efficiency. The method applies low-discrepancy Sobol sequence for uniform sampling and achieves higher convergence rate with fewer particles, thus greatly improving computation efficiency. Experimental results demonstrate the accuracy and scalability of the proposed method.
IEEE TRANSACTIONS ON INSTRUMENTATION AND MEASUREMENT
(2023)
Article
Environmental Sciences
Zhenlian Qi, Teik-Thye Lim, Shane A. Snyder, Shijie You, Faqian Sun, Taicheng An
Summary: This study investigated the impact of Ca2+ on the performance of an iron-based electrocoagulation system and found that an appropriate Ca2+ concentration significantly improved the efficiency of the concomitant electro-Fenton reactions, leading to enhanced degradation of organic pollutants.
