Article
Chemistry, Physical
Haibei Huang, Lijuan Xue, Gang Lu, Shibo Cheng, Yuxiang Bu
Summary: We investigate the structures of hydrated electrons (e(aq)(-)) in clathrate hydrates (CHs), a solid phase of water. Using various computational methods, we find that e(aq)(-) can form a node in CHs, which is a H2O defect composed of four unsaturated hydrogen bonds. The guest molecules in CHs can alter the electronic structure of the e(aq)(-)@node, leading to experimentally observed optical absorption spectra. These findings extend our understanding of hydrated electrons in porous aqueous systems.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Kelly L. Gullett, Courtney L. Ford, Ian J. Garvey, Tabitha J. Miller, Clare A. Leahy, Lisa N. Awaitey, Daniel M. Hofmann, Toby J. Woods, Alison R. Fout
Summary: Inspired by biology, a new homogeneous system was developed to efficiently generate pure amorphous selenium by directly catalytic reduction of selenate and selenite.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Joani Mato, Soohaeng Yoo Willow, Jasper C. Werhahn, Sotiris S. Xantheas
Summary: By using Mg+ metal, we were able to extend the size range of aqueous clusters and extrapolate to the bulk limit of the solvated electron's vertical detachment energy (VDE) to a value exceeding 3,200, which is significantly larger than previous experimental or theoretical measurements. We established a relationship between the VDE and the energy difference between Mg+(H2O)(n) and Mg2+(H2O)n systems, as well as the metal's second ionization potential. The extrapolated bulk VDEs for the localized surface electron in semiempirical and ab initio calculations were found to be in excellent agreement with the experimental results.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Zibo Li, Qian Liu, Qiang Li, Mingdong Dong
Summary: This study investigates the lubrication effect of hydrated halogen anions on positively charged surfaces using atomic force microscopy and friction force microscopy. The results show that the mechanical properties of the hydration layers depend on the concentration of electrolyte solutions, and the friction coefficient and friction dissipation are significantly lower at low concentrations. Superlubricity can be achieved in low concentration electrolyte solution. These findings provide insights into the origins of hydration lubrication.
Article
Chemistry, Physical
Sara Ahmadi
Summary: This article reviews the different theoretical approaches to understand the hydrated electrons, a fundamental species, at the molecular level. The theoretical models for solvated electrons were considered from both static and statistical perspectives. The focus was on experimental methods for investigating the structure, energetics, and dynamics of solvated electron clusters. The importance of studying hydrated electron clusters and the significance of solvent cluster anions, such as solvated halide ions or alkali metal ions, in studying the bulky solvated electron were also discussed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Engineering, Environmental
Voon Huey Lim, Yuji Yamashita, Kazuyoshi Ogawa, Yasuhisa Adachi
Summary: This study found that branched cationic flocculants exhibit superior flocculation performance on negatively charged colloidal particles compared to linear flocculants, and increasing the number of branches can significantly enhance flocculation efficiency. The formation of polyion complex (PIC) between branched flocculants and polyanions is mainly driven by electrostatic attractions, with the presence of branches resulting in a PIC that tends to retain its shape.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Bradley A. Rogers, Halil Okur, Chuanyu Yan, Tinglu Yang, Jan Heyda, Paul S. Cremer
Summary: Research has shown that weakly hydrated anions can solubilize macromolecules but cause small molecules made from identical chemical constituents to precipitate out. This phenomenon can be explained by the regulation of anion binding to polymers by molecular curvature and interfacial water structure. The interactions of NaSCN with polyethylene oxide oligomers and polymers of varying molecular weight reveal a link between ion-specific effects and theories addressing how hydrophobic hydration is modulated by the size and shape of a hydrophobic entity.
Article
Chemistry, Physical
Sanghyun J. Park, Wilberth A. Narvaez, Benjamin J. Schwartz
Summary: We conducted the first DFT-based ab initio MD simulations on a hydrated electron in the presence of Na+. Experimental results show that the spectrum of the hydrated electron only experiences a slight blue shift upon ion pairing. However, our DFT simulations demonstrate a red shift and shape change in the spectrum of the hydrated electron when interacting with Na+. We discovered that the discrepancy is due to the overly ordered hydration structure in the DFT simulations. Simulations with a less ordered hydration structure produced weaker ion pairs and better agreement with experimental results. Therefore, ab initio simulations based on hybrid GGA DFT functionals fail to accurately predict the solvation structure of the hydrated electron.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Environmental
Liuliu Li, Baogang Zhang, Lei Li, Alistair G. L. Borthwick
Summary: The study demonstrated the feasibility of using elemental sulfur as an electron donor to support selenium bioreduction. Involvement of Thiobacillus, Desulfurivibrio, and Sulfuricurvum bacteria indicated coupling of Se(VI) reduction with S(0) oxidation, showing microbial synergy in the process.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Environmental Sciences
Miguel A. Ruiz-Fresneda, Maria Fernandez-Cantos, Jaime Gomez-Bolivar, Abdurrahman S. Eswayah, Philip H. E. Gardiner, Maria Pinel-Cabello, Pier L. Solari, Mohamed L. Merroun
Summary: Metal pollution is a global problem caused by the release of toxic elements into the environment. Bioremediation is an efficient and environmentally friendly strategy to reduce the mobility and toxicity of these contaminants, such as selenium. This study demonstrates the ability of Stenotrophomonas bentonitica to transform selenium into crystalline nanorods through enzymatic reduction and volatilization processes.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Environmental Sciences
Nasim Rafiei, Ali Fatehizadeh, Mohammad Mehdi Amin, Hamid Reza Pourzamani, Afshin Ebrahimi, Ensiyeh Taheri, Tejraj M. Aminabhavi
Summary: The study found that the coexisting anions had an impact on the degradation performance of UV/chlorine processes for dye-containing wastewater. Increasing pH reduced the efficiency, while increasing chlorine dose improved removal efficiency. HCO3 and Br ions were found to be the main inhibitors and promoters, respectively.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2021)
Article
Chemistry, Physical
Peter Ufondu, Po-Hao Chang, Tunna Baruah, Rajendra R. Zope
Summary: This study applied two self-interaction correction (SIC) schemes and different density functional approximation (DFA) methods to calculate the vertical detachment energies (VDEs) of small ammonia cluster anions. The results showed that the LSIC method significantly reduced the errors in VDE calculations and provided better agreement with the reference values. The LSIC method consistently performed well for VDE estimates using both the total energy differences and the absolute HOMO eigenvalues.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Engineering, Environmental
Xue Wei, Xiaodong Li, Lin Tang, Jiangfang Yu, Jiaqin Deng, Ting Luo, Jie Liang, Xuwu Chen, Yaoyu Zhou
Summary: Carbothermal reduction is a cost-effective method to produce BC-supported INP for oxyanion contaminants removal, but the detailed removal mechanisms and long-term efficiency remain unclear. Different BC/Fe composites were synthesized at varying pyrolysis temperatures, with BC/Fe-500 showing the best SeO42- removal performance and BC/Fe-650 demonstrating the best reducing ability toward SeO42-.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Environmental Sciences
Jonathan Valentin-Reyes, Diana B. Trejo, Oscar Coreno, Jose Luis Nava
Summary: This paper investigates the removal of arsenic, hydrated silica, and coexisting ions from groundwater using electrocoagulation. The optimal conditions for achieving the lowest residual concentrations of arsenic and hydrated silica were found to be a current density of 6 mA/cm2 and a flow velocity of 2.3 cm/s. The study also found that adsorption on flocs is the main mechanism for removing arsenic and phosphate ions.
Article
Engineering, Chemical
Jingchao Li, Jingwei Chen, Yujie Zhao, Peining Shi, Yi Zhang, Yinfei Liao
Summary: Al3+ additive significantly increases the sorption amount of selenate, while silicate additive has a negative effect. Sulfate additive has a minimal effect on selenate sorption. This study proposes a novel stabilizer (MgO + Al species) for the immobilization of selenate.
DESALINATION AND WATER TREATMENT
(2021)
Review
Environmental Sciences
Yuqian Jia, Shuhui Sun, Shu Wang, Xing Yan, Jieshu Qian, Bingcai Pan
Summary: Elemental phosphorus (P) is crucial for all life forms on earth. Effective management and control of P in natural environments, especially in water bodies, is essential for maintaining ecosystem balance and stability. This review summarizes the current advances in the analysis and removal of different P species in water, aiming to provide a new perspective on P management by integrating speciation analysis with removal strategies. The review also highlights the need for the development of efficient and selective P species-oriented removal strategies based on advanced analytical technologies.
CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2023)
Article
Engineering, Environmental
Shu Wang, Jieshu Qian, Bingliang Zhang, Lei Chen, Si Wei, Bingcai Pan
Summary: This study used suspect and nontarget screening techniques to identify organo-phosphate triesters and diesters (tri-OPEs and di-OPEs) in influent and effluent samples from 25 municipal wastewater treatment plants (WWTPs) in China. A total of 33 different OPE molecules were identified, with 11 being detected in wastewater for the first time and 4 being new to the public. Di-OPEs accounted for a significant portion (53% on average) of the total OPEs in all tested samples. Most of the OPEs could not be eliminated after treatment in these WWTPs, and some di-OPEs even accumulated. The ecological risk analysis of OPEs in the effluent highlighted the previously unrecognized exposure risk of emerging OPEs for aquatic living organisms. These findings provide a comprehensive understanding of the environmental relevance of OPEs in WWTPs on a country scale and can guide the upgrade of treatment protocols and governmental regulations in the future.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Jianghua Yang, Wenguang Huang, Wentao Zhang, Kunrui Wei, Bingcai Pan, Shujuan Zhang
Summary: Immobilization of enzymes within metal-organic frameworks can enhance their long-term usability, but it often leads to a trade-off between stability and activity. This study shows that the trade-off can be solved by controlling defects through competitive coordination. The biocomposites collected before recrystallization exhibit increased activity and enhanced stability.
Article
Engineering, Environmental
Xiaoyang Li, Ruolin Lv, Weiming Zhang, Mingyang Li, Junhe Lu, Yi Ren, Yue Yin, Jiahang Liu
Summary: The application of heterogeneous advanced oxidation processes (AOPs) in wastewater treatment is hindered by low oxidant utilization efficiency, slow catalytic cycling, and matrix interference. This study demonstrates that amorphous zirconium dioxide (aZrO2), a redox-inert metal oxide, can efficiently activate peroxymonosulfate (PMS) to degrade organic micropollutants even under low oxidant doses and complex matrices. The surface Zr(IV)-PMS* complex is identified as the principal reactive species, and the interaction between Zr atom and PMS leads to prolonged O-O bond and elevated oxidation potential for direct reaction with contaminants.
Article
Engineering, Environmental
Nanyang Yu, Yiyan Deng, Xuebing Wang, Wei Shi, Dongmei Zhou, Bingcai Pan, Hongxia Yu, Si Wei
Summary: Antimicrobial transformation products (ATPs) in the environment have become a significant concern due to their potential health risks. However, limited research has been conducted on ATPs, and the transformation pathways of most antimicrobials remain unclear. This study used a non-target screening strategy based on molecular networks to identify ATPs in pharmaceutical wastewater and discovered 52 antimicrobials and 49 transformation products. Among them, 30 transformation products were previously unreported in the environment. Based on recent European criteria, the persistence, mobility, and toxicity (PMT) assessment of the transformation products revealed that 47 of them were potential PMT substances. These findings emphasize the need for further research on novel ATPs. A non-target screening strategy combining molecular networks and in silico tools for structure annotation was proposed, which identified novel ATPs with similar PMT characteristics as their parent antimicrobials.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Environmental
Ningyi Chen, Shuang Wu, Bingjun Pan, Zhichao Yang, Bingcai Pan
Summary: In this study, a colorimetric sensor array based on the shift of the UV-vis spectra of gold nanoparticles (Au NPs) after interaction with Ni(II) species was developed to discriminate different forms of Ni(II) species. The sensor array exhibited high selectivity in detecting and identifying Ni(II) species in simulated and real water samples, with a detection limit ranging from 4.2 to 10.5 μM. This provides a new approach for the development of convenient discrimination methods for other toxic metals.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Nanoscience & Nanotechnology
Daowen Wu, Mengyao Sun, Wenbin Zhang, Weiming Zhang
Summary: The surface properties and microstructure of graphene oxide (GO) membranes can be regulated to enhance nanofiltration performance. The surface hydrophilicity and zeta potential of GO membranes can be adjusted by alkaline treatment time, and the presence of tiny defects in GO sheets can increase the number of pores and decrease the length of water nanochannels. These adjustments enable GO membranes to exhibit fast and selective water permeation, demonstrating excellent nanofiltration performance.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Analytical
Laihui Li, Rongjun Gao, Xuebing Wang, Yiyan Deng, Hong Sun, Huijing Sun, Beibei Zhang, Nanyang Yu, Cheng Gu, Bingcai Pan, Hongxia Yu, Si Wei
Summary: This study demonstrates the potential of the SWATH-F method, a non-target fragment-based homologue screening method combined with SWATH-MS deconvolution, for detecting PFASs. Compared to the information-dependent acquisition mode, SWATH-F shows significantly better identification results.
ANALYTICAL CHEMISTRY
(2023)
Article
Engineering, Environmental
Jiahang Liu, Xiaoyang Li, Yingying Chu, Ling Yuan, Ruolin Lv, Weiming Zhang
Summary: The Fe(III)/H2O2 system showed high efficiency in remediation of tetracycline (TC) in water, even faster than the Fe(II)/H2O2 system. TC also initiated the degradation of other refractory pollutants. Complexation between Fe(III) and TC was observed with a stoichiometric ratio of 1:1 and electron transfer from TC to Fe(III) resulted in the production of Fe(II), which served as the initiator of the Fenton reaction. The main reactive species was found to be .center dot OH, facilitating the hydroxylation of TC and the reductive transformation of Fe(III) to Fe(II).
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Yuqian Jia, Chao Shan, Wanyi Fu, Si Wei, Bingcai Pan
Summary: This study investigated the occurrences and fates of 27 legacy and emerging PFASs in textile dyeing wastewater treatment plants. It was found that most conventional processes were inefficient in removing PFASs, especially legacy PFASs. Microbial processes could remove emerging PFASs to some extent but commonly elevated legacy PFAS concentrations. Reverse osmosis (RO) could remove over 90% of PFASs and enrich them into the RO concentrate.
Article
Multidisciplinary Sciences
Rongming Xu, Yuan Kang, Weiming Zhang, Bingcai Pan, Xiwang Zhang
Summary: Inspired by biological potassium ion channels, researchers have developed a biomimetic ion channel membrane using MXene nanosheets and EDTA molecules, which achieves efficient separation of ions. This membrane shows high ion permeability and selectivity, making it significant for sustainable water treatment, resource extraction, and energy storage.
NATURE COMMUNICATIONS
(2023)
Article
Engineering, Environmental
Xiang Gao, Yanyang Zhang, Mengjie Zhou, Xudong Sun, Xinwei She, Jieshu Qian, Bingcai Pan
Summary: In this study, the evolving role of calcium ion (Ca2+) on phosphate removal by nanosized hydrated lanthanum oxides confined in cross-linked polystyrene beads was investigated. The presence of Ca2+ initially enhances the phosphate uptake by the adsorbent, but with ongoing cyclic runs, the role of Ca2+ becomes negative. The formed Ca-P precipitates accumulate on the surface of the nanoparticles and deplete the active adsorptive sites, leading to the formation of irreversible LaPO4 center dot xH(2)O under nanoconfinement.
ACS ES&T ENGINEERING
(2023)
Article
Engineering, Environmental
Ziniu Deng, Sikai Cheng, Nian Xu, Xiaolin Zhang, Bingcai Pan
Summary: Fluoride contamination in groundwater is a global issue, and nanoscale oxides of Zr(IV), Al(III), and Ti(IV) offer a new chance for efficient groundwater purification. In this study, a 150-day field defluoridation using the nanocomposite HZO@D201 was conducted, showing steady reduction of fluoride concentration below 1.0 mg/L without significant change in other common anions coexisting in groundwater. The operational cost for deep defluoridation was estimated much lower than reverse osmosis.
ACS ES&T ENGINEERING
(2023)
Article
Engineering, Environmental
Ling Yuan, Mujian Xu, Rongming Xu, Chenghan Ji, Hailun Yang, Hang Yu, Xiaoyang Li, Ming Hua, Lu Lv, Weiming Zhang
Summary: Elucidating the dominant adsorption species of FeCln-n is important for managing waste pickling liquor. Anion resin was found to have high adsorption for both FeCl4- and FeCl3 and FeCl3 was identified as a critical species in the adsorption process. Using FeCl3 instead of FeCl4- can reduce the concentration of hydrochloric acid and promote its reutilization.
CHEMICAL ENGINEERING JOURNAL
(2023)
