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Interaction and sorption mechanisms of phthalate plasticizers and Cd²⁺ on biochar

ENVIRONMENTAL POLLUTION 2025年 373卷 126176页

作者： Li, Wenjie Wang, Jian chen, xuwen Mosa, Ahmed Ling, Wanting Gao, Yanzheng Nanjing Agr Univ Inst Organ Contaminant Control & Soil Remediat Coll Resources & Environm Sci Nanjing 210095 Peoples R China Mansoura Univ Fac Agr Soils Dept Mansoura 35516 Egypt

Biochar exhibits significant potential for the remediation of soil contaminated with organic pollutants and heavy metals. A comprehensive understanding of the interfacial interactions and sorption mechanisms of lowhydrophobicity phthalate plasticizers, such as dimethyl phthalate (DMP) and diethyl phthalate (DEP), along with Cd2+ on biochar, is essential for the effective remediation of polluted soil environments. This study systematically examines the interaction and sorption mechanisms of PAEs-Cd2+ on biochar at both macro and micro levels using sorption batch experiments and molecular dynamics simulations. The sorption of contaminants by biochar occurred through a combination of physical and chemical mechanisms. The presence of coexisting pollutants reduced the sorption capacity of biochar to PAEs but had a minimal effect on Cd2+ adsorption. In the co-sorption system, PAEs and Cd2+ demonstrated distinct interaction behaviors. Due to its smaller molecular size and higher diffusion coefficient, Cd2+ readily bonded to surface sorption sites on biochar and infiltrated its pores. Although PAE-ion complexes enhanced the sorption of pollutants by biochar, PAE molecules, and cluster structures primarily accumulated on the biochar surface, interacting with heavy metals through electrostatic forces. This interaction reduced the contribution of pore filling to pollutant sorption and weakened the desorption hysteresis capacity of biochar. The intraparticle diffusion model had similar results. Thus, a larger specific surface area and an abundant pore structure are crucial factors in improving the co-sorption capacity of biochar. This study offers novel insights into the sorption behavior of PAEs and Cd2+ on biochar within organicinorganic composite pollution.

关键词： Composite pollution Biochar Phthalate esters Cd2+ Molecular dynamics

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Fenton technology optimization for polycyclic aromatic hydrocarbons degradation in soil

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APPLIED SOIL ECOLOGY 2025年 210卷

作者： Zhou, Luan Wang, Tongxin Song, Weijie Ling, Wanting chen, xuwen Nanjing Agr Univ Inst Organ Contaminant Control & Soil Remediat Coll Resources & Environm Sci Nanjing 210095 Peoples R China

An effective Fenton oxidation technology was developed to degrade PAHs in the soil, and fluorene (FLU), phenanthrene (PHE), fluoranthene (FLA) and pyrene (PYR) were selected as primary pollutants. This research presented a systematic approach to optimize the key operational parameters, such as reaction time, H2O2 concentration, Fe2+/H2O2 addition ratio, pH value, and soil-water ratio, those factors altogether affected the generation of center dot OH and the overall degradation efficiency of PAHs. The optimized parameter combination of Fenton technology suitable for PAHs degradation in complex soil environments was proposed. The key parameters were as follows: soil-water ratio was 2:1, pH was 3, H2O2 concentration was 11 % of the total system, Fe2+/H2O2 addition ratio was 1/8, and reaction time was 24 h. The degradation percentages for FLU, PHE, FLA and PYR were 75.4 %, 66.2 %, 60.8 % and 93.7 % in this optimized system, respectively. As the reaction time increased, the degradation efficiency of PAHs by Fenton technology reached the maximum until it became stable or slightly decreased. Appropriate H2O2 concentration and Fe2+/H2O2 addition ratio were conducive to the maximum generation of center dot OH, thus improving the degradation efficiency of PAHs. The pH value significantly influenced the degradation of PAHs, and the soil-water ratio had important effects on the Fenton oxidation process. By optimizing these conditions, a more thorough and profound assessment of the Fenton technology's applicability in treating actual-world PAHs-polluted soils was achievable, and it was expected to reduce the restoration cost. Meanwhile, it also contributed to the development of more efficient and sustainable soil remediation strategies.

关键词： Polycyclic aromatic hydrocarbons (PAHs) Fenton technology Fenton reagents concentration pH Soil-water ratio

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Exploring bifunctional molecules for anti-SARS-CoV-2 and anti-inflammatory activity through structure-based virtual screening, SAR investigation, and biological evaluation

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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES 2025年 287卷 138529页

作者： Lu, Jiani He, Yingying Li, Yaqi chen, Xixiang Li, Hongtao chen, xuwen Xu, Jianrong chen, Hongzhuan Wang, Ying He, Xiao Liu, Shunying chen, Lili Shanghai Univ Tradit Chinese Med Longhua Hosp Inst Interdisciplinary Integrat Med Res Shanghai Frontiers Sci Ctr TCM Chem Biol Shanghai 201203 Peoples R China East China Normal Univ Shanghai Engn Res Ctr Mol Therapeut & New Drug Dev Sch Chem & Mol Engn Shanghai 200062 Peoples R China Hunan Normal Univ Coll Life Sci Natl & Local Joint Engn Lab Anim Peptide Drug Dev Changsha 410081 Peoples R China Hunan Normal Univ Inst Interdisciplinary Studies Changsha 410081 Peoples R China Hunan Normal Univ Furong Lab Peptide& Small Mol Drug R&D Plateform Changsha 410081 Hunan Peoples R China DP Technol Beijing 100080 Peoples R China Shanghai Univ Tradit Chinese Med Inst Interdisciplinary Integrat Med Res Acad Integrat Med Shanghai Frontiers Sci Ctr TCM Chem Biol Shanghai 201203 Peoples R China Shanghai Univ Tradit Chinese Med Shanghai Inst Infect Dis & Biosecur Inst Interdisciplinary Integrat Med Res Res Ctr Tradit Chinese MedShanghai Frontiers Sci Shanghai 201203 Peoples R China East China Normal Univ Shanghai Engn Res Ctr Mol Therapeut & New Drug Dev Shanghai Frontiers Sci Ctr Mol Intelligent Synth Sch Chem & Mol Engn Shanghai 200062 Peoples R China NYU Shanghai NYU East China Normal Univ Ctr Computat Chem Shanghai 200062 Peoples R China

As new variants of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) continue to emerge, they raise increasing concerns about the efficacy of neutralizing antibodies and vaccines. This situation underscores the urgent need for specific drugs against the coronavirus disease 2019 (COVID-19). Given that COVID-19 is particularly associated with substantial inflammation, the development of novel, effective antiviral and antiinflammatory agents represents a promising research direction. In this study, we virtually screened a library consisting of 2900 anti-inflammatory small molecules for their inhibitory effects on the 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 and selected 23 promising candidates for further testing using a fluorescence resonance energy transfer (FRET) assay. The results indicated that Gnetol had the most potent inhibitory effect against SARS-CoV-2 3CLpro. Further structural modifications led to the identification of compounds 38 and 39, which displayed superior inhibitory activity. Compound 39 showed good selectivity for host proteases. Subsequently, Gnetol and its structural analogs, which demonstrated SARS-CoV-2 3CLpro inhibitory activity, were tested for their anti-inflammatory effects. Among these, Piceatannol and compound 39 exhibited enhanced antiinflammatory effects, with compound 39 alone showing the most potent antiviral and anti-inflammatory activity. Thus, our study has explored a new research strategy for discovering antiviral and anti-inflammatory bifunctional molecules. The discovery of Gnetol and its structural analogs has provided new lead candidates for the development of COVID-19 therapeutics.

关键词： COVID-19 Virtual screening Anti-inflammation Bifunctional molecule

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Hydroxyl groups and vacancy defects modified Mo2C MXene as peroxymonosulfate activator for antibiotics degradation

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JOURNAL OF CLEANER PRODUCTION 2025年 486卷

作者： chen, xuwen Zhou, Zhou Gudda, Fredrick Owino Tang, Lei Wang, Hefei Czech, Bozena Oleszczuk, Patryk Gao, Yanzheng Nanjing Agr Univ Inst Organ Contaminant Control & Soil Remediat Coll Resources & Environm Sci Nanjing 210095 Peoples R China Marie Curie Sklodowska Univ Inst Chem Sci Fac Chem Dept Radiochem & Environm Chem Pl M Curie Sklodowskiej 3-541 PL-20031 Lublin Poland

Antibiotic pollution poses significant threats to ecological health and food safety, highlighting the need for effective pollution control strategies. A novel Mo2C MXene-OH&V-Mo (hydroxyl groups and Mo vacancy defects modified Mo2C MXene) was developed through etching and hydrothermal methods, which facilitated the construction of a degradation system utilizing peroxymonosulfate for antibiotics degradation. The Mo2C MXeneOH&V-Mo demonstrated enhanced adsorption of HSO5-, achieving an adsorption energy of-1.73 eV, which is superior to that of unmodified Mo2C MXene (-0.42 eV). The activation of HSO5- by Mo vacancies involved the transfer of 0.63 e, leading to the generation of reactive oxygen species ('OH, O-1(2) , SO4'-and O-2'- ) responsible for degrading three antibiotics with degradation percentages exceeding 97.00%. The presence of hydroxyl groups further improved the activation efficiency of HSO5- by optimizing the electron arrangement of Mo2C MXeneOH&V-Mo. The extent of antibiotic degradation was influenced by atomic charge distribution. Additionally, Mo2C MXene-OH&V-Mo exhibited remarkable repeatability, maintaining degradation percentages above 88.00% after four cycles. The condensed Fukui function was utilized to identify highly active sites of antibiotics, and combined with degradation products analyzed by HPLC-MS/MS, commonalities in detailed degradation pathways were revealed. Furthermore, the products were found to pose negligible toxicity risks to ecological receptors and humans. These findings hold significant implications for the future use of MXene-based catalyst' advanced oxidation technology in the treatment of organic pollutants and offer sustainable solutions for environmental remediation. Insights into the development of new catalysts through surface modification engineering were also presented in this study.

关键词： Hydroxyl functional groups Vacancy defects Antibiotics Peroxymonosulfate Mo2C MXene- OH & V-Mo Hydroxyl functional groups Vacancy defects Antibiotics Peroxymonosulfate

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l2-DECOUPLING AND THE UNCONDITIONAL UNIQUENESS FOR THE BOLTZMANN EQUATION

arXiv

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arXiv 2025年

作者： chen, xuwen Shen, Shunlin Zhang, Zhifei Department of Mathematics University of Rochester RochesterNY14627 United States School of Mathematical Sciences University of Science and Technology of China Hefei230026 China School of Mathematical Sciences Peking University Beijing100871 China

We broaden the application of the l2-decoupling theorem to the Boltzmann equation. We prove full-range Strichartz estimates for the linear problem in the Td setting. We establish space-time bilinear estimates, and hence the unconditional uniqueness of solutions to the Rd and Td Boltzmann equation for the Maxwellian particle and soft potential with an angular cutoff, adopting a unified hierarchy scheme originally developed for the nonlinear Schrödinger equation. Copyright © 2025, The Authors. All rights reserved.

关键词： Boltzmann equation

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Fenton氧化技术强化水中多环芳烃降解的条件优化

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农业环境科学学报 2025年第3期44卷 720-729页

作者：周娈汪彤馨陈旭文凌婉婷南京农业大学土壤有机污染控制与修复研究所南京210095

为解决芬顿(Fenton)氧化技术在实际去除水中多环芳烃(PAHs)时面临的去除不彻底、氧化剂利用率低以及水体基质破坏严重等问题,对Fenton技术的各种反应条件进行优化研究。本研究主要探究了关键因子如Fe^(2+)/H_(2)O_(2)比例、螯合剂柠檬... 详细信息

为解决芬顿(Fenton)氧化技术在实际去除水中多环芳烃(PAHs)时面临的去除不彻底、氧化剂利用率低以及水体基质破坏严重等问题,对Fenton技术的各种反应条件进行优化研究。本研究主要探究了关键因子如Fe^(2+)/H_(2)O_(2)比例、螯合剂柠檬酸浓度、反应时间、H_(2)O_(2)浓度以及污染物浓度对Fenton技术的影响。研究发现,PAHs的降解率随着反应时间的延长逐渐升高,但在48 h后趋于稳定。H_(2)O_(2)与Fe^(2+)是Fenton试剂的核心组分,Fe^(2+)通过破坏H_(2)O_(2)的O O键产生·OH降解污染物。PAHs降解的最佳H_(2)O_(2)浓度为1%,Fe^(2+)/H_(2)O_(2)添加比例为1/18(摩尔比),在此条件下,水中芴(FLU)、菲(PHE)、荧蒽(FLA)和芘(PYR)的降解率分别高达86%、99%、98%和100%。但当H_(2)O_(2)浓度或Fe^(2+)/H_(2)O_(2)添加比例过高时,短时间内产生大量的·OH会互相淬灭,而且过量的Fe^(2+)会与PAHs竞争消耗·OH,导致PAHs降解效率降低。柠檬酸通过调节水体pH、螯合Fe^(2+)等机制提高了PAHs的降解率,优化后的最佳柠檬酸浓度为20 mol·L^(-1),该条件下FLU、PHE、FLA和PYR在48 h的降解率分别为81%、78%、60%和100%,进一步延长时间后PAHs可被完全降解。此外,该Fenton技术对于水中低于0.1 mg·L^(-1)的PAHs降解效果最佳,4种PAHs的降解率均超过94%。研究通过系统探究各关键因子,确定了Fe^(2+)/H_(2)O_(2)添加比例、柠檬酸浓度、反应时间、H_(2)O_(2)浓度以及污染物浓度的最佳使用参数,可使Fenton氧化技术对水中PAHs的降解效果达到最佳。

关键词：多环芳烃(PAHs) Fenton氧化技术柠檬酸反应时间降解

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环境中微塑料的微生物降解机制与生物强化

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地学前缘 2025年第3期32卷 248-262页

作者：丁佳妍刘翔宇陈旭文汤磊高彦征南京农业大学土壤有机污染控制与修复研究所江苏南京210095

作为一类新污染物,环境中微塑料威胁生态安全和人类健康。微生物降解技术因其经济高效、环境友好的特质而备受关注。近些年来,生物膜、酶工程、基因调控等技术在微塑料微生物降解研究中取得重要进展。生物膜降解微塑料的过程通常包括改... 详细信息

作为一类新污染物,环境中微塑料威胁生态安全和人类健康。微生物降解技术因其经济高效、环境友好的特质而备受关注。近些年来,生物膜、酶工程、基因调控等技术在微塑料微生物降解研究中取得重要进展。生物膜降解微塑料的过程通常包括改变表面特性、浸出添加剂、酶或自由基攻击、渗透分解等阶段。细胞外酶可裂解微塑料的大分子结构,细胞内酶则可改变底物结构并处理代谢产物,两者协同作用构建高效酶系统已成为当前研究的重点之一。基于基因工程技术,以往已培育了多种工程菌株,通过生物信息学挖掘功能基因、解析代谢途径,并结合宏基因组修饰技术,显著提升了微塑料的降解效率。本文综述了微生物降解微塑料的最新研究进展,剖析了微塑料降解功能微生物的物种多样性、降解代谢途径及其机制等。已有研究表明,细菌、真菌和微藻等多种微生物皆具备降解微塑料的能力,其中复合菌群的协同作用尤为显著。细菌主要通过分泌水解酶和氧化酶,切断大分子链或改变塑料化学结构来降解微塑料;真菌则依靠分泌细胞内、外酶及生物表面活性剂,将微塑料分解为单体,菌丝还能增强作用效果;微藻可借助光合作用,分泌毒素、酶以及胞外聚合物促进降解。微塑料的降解通常经历生物劣化、碎片化、同化及矿化四个阶段,不同微生物对聚乙烯、聚苯乙烯等各类微塑料降解效率及机制存在差异。本综述为深入探究微塑料微生物降解原理、进一步发展微生物降解微塑料的方法和技术提供了依据。

关键词：微塑料微生物降解代谢途径降解机制

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Co-sorption of phthalate esters and Cd2+ on biochar-sulfhydryl modified montmorillonite composites

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Journal of Hazardous Materials 2025年 494卷 138526页

作者： Li, Wenjie Mao, Pengfei chen, xuwen Ling, Wanting Qin, Chao Gao, Yanzheng Institute of Organic Contaminant Control and Soil Remediation College of Resources and Environmental Sciences Nanjing Agricultural University Nanjing210095 China

Developing efficient passivating sorption materials for the treatment of combined pollution by phthalate esters (PAEs) and Cd2+ has become a critical focus in environmental protection and soil remediation. In this study, biochar-sulfhydryl modified montmorillonite composites (BC-SHMMT) were synthesized, characterized, and evaluated for the co-sorption of PAEs (DMP, DEP) and Cd2+. The integration of sulfhydryl-modified montmorillonite (MMT-SH) with biochar improved the material's surface structure, enhancing both co-sorption capacity and structural stability. Molecular dynamics simulation indicated a monolayer chemical sorption of pollutants by BC-SHMMT, in alignment with the sorption theoretical model. In the co-sorption system, the coexistence of pollutants increased the adsorption of Cd2+ and decreased the sorption of PAEs. The smaller molecular size and higher diffusion coefficient of Cd2+ facilitated its pore filling and interaction with oxygen-containing functional groups of the material, leading to competition with PAEs for sorption sites. Notably, the ion exchange and complexation of Cd2+ adsorption by MMT-SH are pivotal in enhancing BC-SHMMT co-sorption capacity. These findings provide valuable insights into the development of eco-friendly novel materials and the improvement of co-pollution remediation efficiency. © 2025 Elsevier B.V.

关键词： Absorbance

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Second Order Corrections to Mean Field Evolution for Weakly Interacting Bosons in The Case of Three-body Interactions

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ARCHIVE FOR RATIONAL MECHANICS AND ANALYSIS 2012年第2期203卷 455-497页

作者： chen, xuwen Univ Maryland Dept Math College Pk MD 20742 USA

In this paper, we consider the Hamiltonian evolution of N weakly interacting bosons. Assuming triple collisions, its mean field approximation is given by a quintic Hartree equation. We construct a second order correction to the mean field approximation using a kernel k(t, x, y) and derive an evolution equation for k. We show global existence for the resulting evolution equation for the correction and establish an a priori estimate comparing the approximation to the exact Hamiltonian evolution. Our error estimate is global and uniform in time. Comparing with the work of RODNIANSKI AND SCHLEIN (Commun Math Phys 291:31-61, 2009), and GRILLAKIS, MACHEDON AND MARGETIS (Commun Math Phys 294:273-301, 2010;Adv Math 288:1788-1815, 2011), where the error estimate grows in time, our approximation tracks the exact dynamics for all time with an error of the order O(1/root N).

关键词： HARTREE-Fock approximation BOSONS HAMILTONIAN systems MEAN field theory COLLISIONS (Nuclear physics) ESTIMATION theory ERROR analysis (Mathematics)

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CLASSICAL PROOFS OF KATO TYPE SMOOTHING ESTIMATES FOR THE SCHRODINGER EQUATION WITH QUADRATIC POTENTIAL IN Rⁿ⁺¹ WITH APPLICATION

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DIFFERENTIAL AND INTEGRAL EQUATIONS 2011年第3-4期24卷 209-230页

作者： chen, xuwen Univ Maryland Dept Math College Pk MD 20742 USA

In this paper, we consider the Schrodinger equation with quadratic potential i partial derivative/partial derivative t u = -Delta u + |x|(2) u in Rn+1, u(x,0) = f(x) is an element of L-2(R-n). Using Herrnite functions and some other classical tools, we give an elementary proof of the Kato-type smoothing estimate: for i not equal j not equal k, delta is an element of [0,1], and n >= 3, integral(2 pi)(0) integral(Rn) |u(x,t)|(2)/(x(i)(2) + x(j)(2) + x(k)(2))(delta) dxdt <= C parallel to f parallel to(2)(2). This is equivalent to proving a uniform L-2(R-n) boundedness result for a family of singularized Hermite projection kernels. As an application of the above estimate, we also prove the R-9 collapsing variable-type Strichartz estimate integral(2 pi)(0) integral(R3) |u(x,x,x,t)|(2) dxdt <= C parallel to(-Delta + |x|(2))f parallel to(2)(2) where x is an element of R-3.

关键词： PROOFS TYPE EQUATION

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