• 文章类型: Journal Article
    SolarFenton是一种重要且广泛使用的高级氧化工艺(AOP),用于降解药物污染物。本研究的目的是评估混合污染物(阿莫西林,对乙酰氨基酚,和环丙沙星)用于使用太阳能Fenton工艺的水溶液。操作参数,如pH,铁剂量,H2O2剂量,污染物浓度,研究了时间。从实验结果来看,获得了去除混合污染物的理想条件,如pH3,Fe2+0.04mM,H2O24mM,混合污染物的浓度为5mg/L,太阳辐射400W/m2,时间10分钟,分别。利用伪一级动力学研究了混合污染物的降解效率。研究结果表明,混合污染物的降解效率>99%。观察到最大63%的矿化,和羟基自由基清除剂的效果进行了研究。最佳条件用于评估加标废水(市政废水(MWW)和医院废水(HWW))。AMX的最高消除率,ACET,和CIP为65%,89%,MWW占85%,76%,92%,HWW占80%,分别。通过LC-ESI-MS在水基质(水溶液和加标废水)中检测降解的副产物,并对转化产物进行了ECOSAR分析。研究得出的结论是,太阳能Fenton技术对于去除水基质中的混合污染物是有前途且有效的。
    Solar Fenton is an important and extensively used advanced oxidation process (AOP) to degrade pharmaceutical pollutants. The objective of this study was to evaluate the performance of simultaneous degradation of the mixed pollutants (amoxicillin, acetaminophen, and ciprofloxacin) for an aqueous solution using the solar Fenton process. Operating parameters such as pH, iron doses, H2O2 doses, pollutant concentrations, and time were studied. From the experimental results, the ideal conditions were obtained for the removal of mixed pollutants such as pH 3, Fe2+ 0.04 mM, H2O2 4 mM, the concentration of the mixed pollutants 5 mg/L, solar radiation 400 W/m2, and time 10 min, respectively. The pseudo-first-order kinetics were utilized to investigate the degradation efficacy of the mixed pollutants. The result of the study indicates that the degradation efficiency was > 99% for the mixed pollutants. A maximum of 63% mineralization was observed, and hydroxyl radical scavenger effects were studied. The best optimal conditions were applied to assess the spiked wastewater (municipal wastewater (MWW) and hospital wastewater (HWW)). The highest elimination rates for AMX, ACET, and CIP were observed as 65%, 89%, and 85% for MWW and 76%, 92%, and 80% for HWW, respectively. The degraded by-products were detected by LC-ESI-MS in the water matrix (aqueous solution and spiked wastewater), and ECOSAR analysis was performed for the transformed products. The study concluded that the solar Fenton technique is promising and effective for the removal of mixed pollutants from the water matrix.
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  • 文章类型: Journal Article
    盐度已成为农业用地的主要环境问题,导致作物产量下降。因此,植物生物学专家旨在通过深入研究盐胁迫的影响以及大麦对盐胁迫的反应,从基因上改善大麦对盐胁迫的适应性。在这种情况下,本研究旨在探讨抽穗期5种突尼斯春大麦基因型对盐胁迫的生理生化反应变化。通过在灌溉水中使用100mMNaCl(T1)和250mMNaCl(T2)诱导两种盐度处理。在响应盐胁迫的基因型中检测到显着的表型变异。暴露于250mMNaCl的植物在所有研究的生理参数中显示出重要的下降,即,气体交换,离子浓度和相对含水量RWC。观察到的浓度下降范围为,大约,K+为6.64%至40.76%,Na+为5.91%至43.67%,Ca2+为14.12%至52.38%,在不同基因型和盐胁迫水平下,Mg2+为15.22%至38.48%。然而,在盐度条件下,所有基因型的脯氨酸和可溶性糖增加,脯氨酸浓度平均增加1.6倍,可溶性糖浓度平均增加1.4倍。此外,所有基因型的MDA水平也上升,Lemsi基因型的增幅最大(与对照组相比增加了114.27%)。在所有处理中,与其他基因型相比,Ardhaoui和Rihane显示出更高的光合活性。逐步回归方法确定了钾含量,K+/Na+比值,相对含水量,气孔导度和SPAD测量为千粒重的主要性状(R2=84.06),表明它们在缓解大麦盐胁迫中的重要作用。总的来说,在航向阶段,盐水灌溉土壤中的盐分积累通过影响气体交换参数来显着影响大麦的生长,矿物成分和水含量,以基因型依赖的方式。这些结果将有助于阐明这些变异的遗传机制,以促进大麦对盐胁迫的耐受性的靶向改善。
    Salinity has become a major environmental concern for agricultural lands, leading to decreased crop yields. Hence, plant biology experts aim to genetically improve barley\'s adaptation to salinity stress by deeply studying the effects of salt stress and the responses of barley to this stress. In this context, our study aims to explore the variation in physiological and biochemical responses of five Tunisian spring barley genotypes to salt stress during the heading phase. Two salinity treatments were induced by using 100 mM NaCl (T1) and 250 mM NaCl (T2) in the irrigation water. Significant phenotypic variations were detected among the genotypes in response to salt stress. Plants exposed to 250 mM of NaCl showed an important decline in all studied physiological parameters namely, gas exchange, ions concentration and relative water content RWC. The observed decreases in concentrations ranged from, approximately, 6.64% to 40.76% for K+, 5.91% to 43.67% for Na+, 14.12% to 52.38% for Ca2+, and 15.22% to 38.48% for Mg2+ across the different genotypes and salt stress levels. However, under salinity conditions, proline and soluble sugars increased for all genotypes with an average increase of 1.6 times in proline concentrations and 1.4 times in soluble sugars concentration. Furthermore, MDA levels rose also for all genotypes, with the biggest rise in Lemsi genotype (114.27% of increase compared to control). Ardhaoui and Rihane showed higher photosynthetic activity compared to the other genotypes across all treatments. The stepwise regression approach identified potassium content, K+/Na+ ratio, relative water content, stomatal conductance and SPAD measurement as predominant traits for thousand kernel weight (R2 = 84.06), suggesting their significant role in alleviating salt stress in barley. Overall, at heading stage, salt accumulation in irrigated soils with saline water significantly influences the growth of barley by influencing gas exchange parameters, mineral composition and water content, in a genotype-dependent manner. These results will serve on elucidating the genetic mechanisms underlying these variations to facilitate targeted improvements in barley\'s tolerance to salt stress.
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  • 文章类型: Journal Article
    自1980年代以来,重金属污染治理日益受到关注。然而,大多数研究集中在土壤或水中重金属污染物的单独修复技术。考虑到这些污染物的潜在迁移,有必要探索有效的水土重金属综合修复技术。这篇综述彻底审查了非植物修复技术,如物理,化学,和微生物修复,以及涉及陆地和水生植物修复的绿色修复方法。非植物修复技术存在成本高昂等缺点,二次污染风险,和对环境因素的敏感性。相反,植物修复技术由于其可持续和环境友好的性质而获得了广泛的关注。通过螯合剂增强,生物炭,微生物,和基因工程已经证明了提高植物修复修复效率。然而,必须解决长期使用这些材料和技术可能带来的环境和生态风险。最后,本文概述了解决地下水-土壤-地表水系统中重金属污染的综合修复方法,并讨论了研究空白和未来方向的原因。本文为解决水和土壤中重金属污染的综合解决方案提供了宝贵的见解,促进综合整治和可持续发展。
    Since the 1980s, there has been increasing concern over heavy metal pollution remediation. However, most research focused on the individual remediation technologies for heavy metal pollutants in either soil or water. Considering the potential migration of these pollutants, it is necessary to explore effective integrated remediation technologies for soil and water heavy metals. This review thoroughly examines non-phytoremediation technologies likes physical, chemical, and microbial remediation, as well as green remediation approaches involving terrestrial and aquatic phytoremediation. Non-phytoremediation technologies suffer from disadvantages like high costs, secondary pollution risks, and susceptibility to environmental factors. Conversely, phytoremediation technologies have gained significant attention due to their sustainable and environmentally friendly nature. Enhancements through chelating agents, biochar, microorganisms, and genetic engineering have demonstrated improved phytoremediation remediation efficiency. However, it is essential to address the environmental and ecological risks that may arise from the prolonged utilization of these materials and technologies. Lastly, this paper presents an overview of integrated remediation approaches for addressing heavy metal contamination in groundwater-soil-surface water systems and discusses the reasons for the research gaps and future directions. This paper offers valuable insights for comprehensive solutions to heavy metal pollution in water and soil, promoting integrated remediation and sustainable development.
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  • 文章类型: Journal Article
    增加全身氧化应激,与母亲和胎儿的不良妊娠结局有关,与妊娠暴露于多环芳烃(PAHs)等空气污染物有关,细颗粒物(PM2.5),和二氧化氮(NO2)。然而,目前尚不清楚暴露于低于当前空气质量标准的污染物水平是否会增加孕妇的氧化应激。在居住在纽约西部的305名孕妇中,我们研究了在每三个月中测量的PM2.5,NO2和PAHs(以尿1-羟基芘测量)暴露与尿氧化应激生物标志物(丙二醛[MDA]和8-羟基-2'-脱氧鸟苷[8-OHdG])之间的关联.控制妊娠期后,产妇年龄,生活方式,和社会经济因素,1-羟基芘浓度(65.8pg/ml)的每个四分位数间距(IQR)增加与7.73%(95CI:3.18%,12.3%)在整个怀孕期间以及妊娠早期和中期的MDA水平较高。PM2.5浓度的IQR增加(3.20μg/m3)与妊娠早期MDA水平的增加有关(8.19%,95CI:0.28%,16.1%),但不是第二个(-7.99%,95%CI:-13.8%,-2.23%)或妊娠晚期(-2.81%,95%CI:-10.0%,4.38%)。尿液收集前3-7天的平均累积PM2.5暴露量与妊娠中期8-OHdG水平升高有关,差异最大(22.6%;95%CI:3.46%,41.7%)与前7天PM2.5浓度增加1IQR有关。相比之下,氧化应激生物标志物均未与NO2暴露相关.在暴露于低水平空气污染的孕妇中观察到,这些发现扩大了先前报道的全身氧化应激与高水平PM2.5和PAH浓度之间的关联.Further,妊娠早期和中期可能是妊娠期间对空气污染暴露的氧化应激反应的易感窗口。
    Increased systemic oxidative stress, implicated in adverse pregnancy outcomes for both mothers and fetuses, has been associated with gestational exposure to air pollutants such as polycyclic aromatic hydrocarbons (PAHs), fine particulate matter (PM2.5), and nitrogen dioxide (NO2). However, it is unclear whether exposure to pollutants at levels below the current air quality standards can increase oxidative stress in pregnant women. In a cohort of 305 pregnant persons residing in western New York, we examined the association between exposure to PM2.5, NO2, and PAHs (measured as urinary 1-hydroxypyrene) and urinary biomarkers of oxidative stress (malondialdehyde [MDA] and 8-hydroxy-2\'-deoxyguanosine [8-OHdG]) measured in each trimester. After controlling for gestational stage, maternal age, lifestyles, and socioeconomic factors, each interquartile range (IQR) increase in 1-hydroxypyrene concentration (65.8 pg/ml) was associated with a 7.73% (95%CI: 3.18%,12.3%) higher in MDA levels throughout the pregnancy and in the first and second trimester. An IQR increase in PM2.5 concentration (3.20 μg/m3) was associated with increased MDA levels in the first trimester (8.19%, 95%CI: 0.28%,16.1%), but not the 2nd (-7.99%, 95% CI: -13.8%, -2.23%) or 3rd trimester (-2.81%, 95% CI: -10.0%, 4.38%). The average cumulative PM2.5 exposures in the 3-7 days before urine collection were associated with increased 8-OHdG levels during the second trimester, with the largest difference (22.6%; 95% CI: 3.46%, 41.7%) observed in relation to a one IQR increase in PM2.5 concentration in the previous 7 days. In contrast, neither oxidative stress biomarker was associated with NO2 exposure. Observed in pregnant women exposed to low-level air pollution, these findings expanded previously reported associations between systemic oxidative stress and high-level PM2.5 and PAH concentrations. Further, the first and second trimesters may be a susceptible window during pregnancy for oxidative stress responses to air pollution exposure.
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  • 文章类型: Journal Article
    纺织材料是微塑料污染的主要来源之一。到目前为止,洗涤程序是纺织品释放微塑料纤维(MPF)的最重要方式。因此,在这项研究中,各种纺织原料的影响(丙烯酸,PA聚酰胺,PET聚酯,RPET再生聚酯和PP聚丙烯),织物结构特性(机织,针织),不同洗涤阶段MPF释放的厚度和基重值(预洗涤,皂洗/漂洗)分别检查。为了模仿最流行的家庭洗涤程序,选择10分钟预洗涤和在40°C下35分钟皂洗/漂洗阶段用于洗涤程序。在高分辨率SL捕获的宏观图像上使用ImageJ程序。R摄像头,通过过滤水收集的微纤维已在视觉上计数。根据结果,针织面料比机织面料释放更少的MPF,机织丙烯酸样品(A3-w)表现出最高的释放(2405MPF)。MPF的数量随着织物的厚度和重量而增加。在相同条件下,发现回收聚酯比纯聚酯释放更多的MPF(1193MPF与908MPF)。这项研究展示了如何回收聚酯,虽然最初是一个对环境有利的解决方案,最终会对环境有害。此外,众所周知,预洗涤程序是可选的,比皂洗和漂洗程序释放更多的MPF,并且停止此过程将大大降低并入水中的MPF的量。
    Textile materials are one of the primary sources of microplastic pollution. The washing procedure is by far the most significant way that textile products release microplastic fibers (MPFs). Therefore, in this study, the effects of various textile raw materials (A acrylic, PA polyamide, PET polyester, RPET recycled polyester and PP polypropylene), fabric construction properties (woven, knitted), thickness and basis weight values on MPFs release at different washing stages (pre-washing, soaping/rinsing) were examined separately. To mimic the most popular home washing procedures, a 10-minute pre-wash and a 35-minute soaping/rinsing phase at 40°C were selected for the washing procedure. Utilizing the Image J program on macroscopic images captured by a high-resolution SL.R camera, the microfibers collected by filtering the water have been visually counted. According to the results, knitted fabrics released fewer MPFs than woven fabrics, with the woven acrylic sample (A3-w) exhibiting the highest release (2405 MPFs). The number of MPFs increased along with the thickness and weight of the fabric. Recycled polyester was found to release more MPFs than virgin polyester under the same conditions (1193 MPFs vs. 908 MPFs). This study demonstrates how recycled polyester, although initially an environmentally beneficial solution, can eventually become detrimental to the environment. Furthermore, it is known that the pre-washing procedure-which is optional-releases a lot more MPFs than the soaping and rinsing procedures, and that stopping this procedure will drastically lower the amount of MPFs incorporated into the water.
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  • 文章类型: Journal Article
    染料废水由高固体浓度组成,重金属,次要污染物,溶解的化学需氧量,和微生物。纳米花是在微观水平上观察时类似花朵的纳米颗粒。已经发现无机金属氧化物纳米花是克服这种情况的潜在来源。它们的花状特征使它们具有更高的表面积与体积比和孔隙率结构,可以吸收大量的染料。使用由不同合成方法合成的金属氧化物纳米花来比较哪一种是成本有效的并且能够产生大规模的纳米花。这篇综述通过将无机纳米花应用于染料去除,证明了出色的染料去除效率。由于吸附和光催化反应都增强了染料降解过程,可以实现染料的完全降解。同时,无机金属氧化物纳米降低了性能下降可忽略的示例性可重用性特征,进一步证明了这种方法是高度可持续的,可能有助于节省成本。该综述证明了在废水处理中获得高染料去除效率的势头,认为金属氧化物纳米花的研究值得研究。
    Dye wastewater consists of high solids concentrations, heavy metals, minor contaminants, dissolved chemical oxygen demand, and microorganisms. Nanoflowers are nanoparticles that resemble flowers when viewed at a microscopic level. Inorganic metal oxide nanoflowers have been discovered to be a potential source for overcoming this situation. Their flower-like features give them a higher surface area to volume ratio and porosity structure, which can absorb a significant amount of dye. The metal oxide nanoflower synthesized from different synthesis methods is used to compare which one is cost-effective and capable of generating a large scale of nanoflower. This review has demonstrated outstanding dye removal efficiency by applying inorganic nanoflowers to dye removal. Since both adsorption and photocatalytic reactions enhance the dye degradation process, complete dye degradation could be achieved. Meanwhile, the inorganic metal oxide nanoflowers\' exemplary reusability characteristics with negligible performance drop further prove that this approach is highly sustainable and may help to save costs. This review has proven the momentum of obtaining high dye removal efficiency in wastewater treatment to conclude that the metal oxide nanoflower study is worth researching.
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  • 文章类型: Journal Article
    沿海城市,作为社会和经济活动的枢纽,见证了快速的城市化和人口增长。本研究探讨了城市市政污水处理实践的变革性变化及其对中国沿海省份温室气体(GHG)排放的深刻影响。本研究采用的方法将综合数据分析与统计建模相结合,以阐明城市化之间复杂的相互作用,废水处理实践,和温室气体排放。结果显示,沿海废水处理产生的温室气体排放量大幅激增,从1990年的3367.1Gg二氧化碳/年上升到2019年的23644.8Gg二氧化碳/年。空间上,前20个城市贡献了56.0%的排放,与渤海地区的热点地区,长江三角洲,和珠江三角洲。最初以未经处理的废水排放为主,2004年后,来自处理过程的温室气体排放成为主要来源,与用电有关。不断增长的人口和城市化率加剧了废水排放,加剧温室气体排放。从1990年到2019年,平均温室气体强度在320.5到676.6克二氧化碳/立方米废水之间,每年增加12.3gCO2e/m3。温室气体强度变化与废水处理率有关,影响CH4,N2O,和二氧化碳排放,强调需要有针对性的战略来减轻对环境的影响。
    Coastal cities, as hubs of social and economic activity, have witnessed rapid urbanization and population growth. This study explores the transformative changes in urban municipal wastewater treatment practices and their profound implications for greenhouse gas (GHG) emissions in Chinese coastal provinces. The approach employed in this study integrates comprehensive data analysis with statistical modeling to elucidate the complex interplay between urbanization, wastewater treatment practices, and GHG emissions. Results reveal a substantial surge in GHG emissions from coastal wastewater treatment, rising from 3367.1 Gg CO2e/yr in 1990 to 23644.8 Gg CO2e/yr in 2019. Spatially, the top 20 cities contribute 56.0% of emissions, with hotspots in the Bohai Sea Region, Yangtze River Delta, and Pearl River Delta. Initially dominated by emissions from untreated wastewater, post-2004, GHG emissions from treatment processes became the primary source, tied to electricity use. Growing population and urbanization rates escalated wastewater discharge, intensifying GHG emissions. From 1990 to 2019, average GHG intensity ranged between 320.5 and 676.6 g CO2e/m3 wastewater, with an annual increase of 12.3 g CO2e/m3. GHG intensity variations relate to the wastewater treatment rate, impacting CH4, N2O, and CO2 emissions, underscoring the need for targeted strategies to mitigate environmental impact.
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  • 文章类型: Journal Article
    空气颗粒物(PM)是威胁人类健康的全球性环境危险因素,是心血管和呼吸系统疾病相关死亡的主要原因。目前对PM暴露的研究仅限于大规模的队列和流行病学调查,强调需要进行详细的个体水平研究,以揭示特定的差异表达基因及其相关的信号机制。在这里,我们发现PM暴露显著上调炎症和免疫反应,如细胞因子介导的信号通路,互补系统,和我们的RNA测序(RNAseq)数据的基因集富集分析中免疫细胞的激活和迁移。值得注意的是,我们发现巨噬细胞介导的广泛基因表达和信号通路主要在PM暴露后的呼吸系统中表达.与这些观察结果一致,个别PM,按空气动力学大小和来源分类,在小鼠肺部炎症模型中显著促进巨噬细胞向肺部的募集。此外,我们证实,在单个PM暴露后,来自呼吸系统的RNAseq观察结果在鼠骨髓源性巨噬细胞和肺泡巨噬细胞系MH-S中重现.我们的研究结果表明,PM暴露会增强呼吸系统中广泛的炎症和免疫反应,并建议加强减少颗粒物空气污染的全球战略,以预防呼吸道疾病及其恶化。
    Airborne particulate matter (PM) is a global environmental risk factor threatening human health and is a major cause of cardiovascular and respiratory disease-associated death. Current studies on PM exposure have been limited to large-scale cohort and epidemiological investigations, emphasizing the need for detailed individual-level studies to uncover specific differentially expressed genes and their associated signaling mechanisms. Herein, we revealed that PM exposure significantly upregulated inflammatory and immune responses, such as cytokine-mediated signaling pathways, complement system, and the activation and migration of immune cells in gene set enrichment analysis of our RNA sequencing (RNAseq) data. Remarkably, we discovered that the broad gene expression and signaling pathways mediated by macrophages were predominantly expressed in the respiratory system following PM exposure. Consistent with these observations, individual PMs, classified by aerodynamic size and origin, significantly promoted macrophage recruitment to the lungs in the mouse lung inflammation model. Additionally, we confirmed that RNAseq observations from the respiratory system were reproduced in murine bone marrow-derived macrophages and the alveolar macrophage cell line MH-S after individual PM exposure. Our findings demonstrated that PM exposure augmented broad inflammatory and immune responses in the respiratory system and suggested the reinforcement of global strategies for reducing particulate air pollution to prevent respiratory diseases and their exacerbation.
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  • 文章类型: Journal Article
    本研究旨在探讨砷暴露对尿砷代谢产物水平的影响,精液参数,和睾酮浓度。直到2024年1月31日,使用Embase进行了系统全面的文献检索,MEDLINE/Pubmed,还有Scopus.本研究采用了人口暴露比较结果和研究设计(PECOS)框架。包括四项研究,共有380名对照受试者和347名暴露男性。砷暴露显着增加尿总砷水平(平均差异(MD)-53.35[95%置信区间(CI):-100.14,-6.55]P=0.03),原发性砷甲基化指数(PMI)降低(MD0.22[95%CI:0.14,0.31]P<0.00001),精液体积(MD0.30[95%CI:0.05,0.54]P=0.02)和总睾酮(MD0.48[95%CI:0.23,0.73]P=0.0002)。此外,砷暴露会略微降低精子浓度(MD25.04[95%CI:-45.42,95.50]P=0.49)和总精子活力(MD22.89[95%CI:-14.15,59.94]P=0.23)。本荟萃分析表明,砷暴露会降低精液质量和睾丸激素水平。由于普通人群在职业或国内接触砷,应采取适当的战略措施限制砷暴露,以保持精液质量。此外,建议研究可能抑制暴露男性体内砷生物累积的干预措施.
    This study aims to investigate the effect of arsenic exposure on urinary levels of arsenic metabolites, semen parameters, and testosterone concentrations. A systematic comprehensive literature search was conducted up till 31st January 2024 using Embase, MEDLINE/Pubmed, and Scopus. This study adopted the Population Exposure Comparator Outcome and Study Design (PECOS) framework. Four studies with a total of 380 control subjects and 347 exposed men were included. Arsenic exposure significantly increased urinary levels of total arsenic (Mean Difference (MD) - 53.35 [95 % Confidence Interval (CI): - 100.14, - 6.55] P= 0.03), and reduced primary arsenic methylation index (PMI) (MD 0.22 [95 % CI: 0.14, 0.31] P< 0.00001), semen volume (MD 0.30 [95 % CI: 0.05, 0.54] P= 0.02) and total testosterone (MD 0.48 [95 % CI: 0.23, 0.73] P= 0.0002). In addition, arsenic exposure marginally reduced sperm concentration (MD 25.04 [95 % CI: - 45.42, 95.50] P= 0.49) and total sperm motility (MD 22.89 [95 % CI: - 14.15, 59.94] P= 0.23). The present meta-analysis demonstrates that arsenic exposure lowers semen quality and testosterone levels. Since the general human population is exposed to arsenic occupationally or domestically, adequate strategic measures should be put in place to limit arsenic exposure in an attempt to preserve semen quality. In addition, studies investigating interventions that may inhibit the bioaccumulation of arsenic in men who are exposed are recommended.
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  • 文章类型: Journal Article
    最近的理论和算法发展提高了路径积分动力学方法可以在凝聚相振动光谱的模拟中包括核量子效应的准确性。现在,这种方法被理解为近似于光滑费曼路径的离域经典Matsubara动力学,在室温下控制液态水等系统的动力学。主要集中在液态水和六边形冰的模拟,我们解释了最近开发的准质心分子动力学(QCMD),fast-QCMD,和温度升高的路径积分粗粒度模拟(TePIGS)方法在通过对量子热波动求平均而获得的平均力的电势上产生经典动力学。这些新方法彼此非常接近,TePIGS方法最近与实验测量的液态水振动光谱产生了极好的一致性,冰,和液体-空气界面。我们还讨论了这种方法的局限性。
    Recent theoretical and algorithmic developments have improved the accuracy with which path integral dynamics methods can include nuclear quantum effects in simulations of condensed-phase vibrational spectra. Such methods are now understood to be approximations to the delocalized classical Matsubara dynamics of smooth Feynman paths, which dominate the dynamics of systems such as liquid water at room temperature. Focusing mainly on simulations of liquid water and hexagonal ice, we explain how the recently developed quasicentroid molecular dynamics (QCMD), fast-QCMD, and temperature-elevated path integral coarse-graining simulations (Te PIGS) methods generate classical dynamics on potentials of mean force obtained by averaging over quantum thermal fluctuations. These new methods give very close agreement with one another, and the Te PIGS method has recently yielded excellent agreement with experimentally measured vibrational spectra for liquid water, ice, and the liquid-air interface. We also discuss the limitations of such methods.
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