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基于计算模拟与响应面分析漆酶对己烯雌酚的降解作用 总被引:1,自引:0,他引:1
己烯雌酚(Diethylstilbestrol,DES)作为水环境中最具雌激素活性的合成化合物之一,其给生物体和环境带来的危害已经引起人们的关注.本研究首先通过分子对接与分子动力学模拟从理论上分析漆酶与DES的相互作用;其次通过实验分析其降解动力学模型及不同反应条件和介质对漆酶催化转化DES的影响;最后使用响应面分析方法优化漆酶-ABTS系统催化转化DES的最佳条件.计算结果表明,漆酶与DES的反应能够自发进行且它们之间主要存在氢键和疏水作用力.实验结果表明,反应6 h左右,50 mg·L-1的DES的降解率达到93%以上;根据Michaelis-Menten模型得到的动力学参数Km和Vmax分别为36.18 mg·L-1和45.98 mg·L-1·h-1,模型的R2为0.99.漆酶催化降解DES的最佳pH为6,最佳温度为55℃.几种介质中,ABTS对漆酶催化降解DES的作用最强.通过响应面分析发现,在pH=5.5、55.98℃、1.... 相似文献
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In this paper, the kinetic mechanism of AIBN, AMBN, and ABVN was proposed, and the effect of molecular structure on their thermal hazards based on the kinetic mechanism was investigated. Calculated by non-isothermal DSC datum, the kinetic mechanism of AIBN, AMBN, and ABVN is revealed by the linear relationship between the integrated form of mechanical function and reaction time. The results indicate that the thermal decomposition process is controlled by the Johnson-Mehl-Avrami equation. Based on the determination of kinetic mechanism function, the reaction rate constants at various heating rates are directly calculated, and the intercept of the best fitting straight line of reaction rate constants with heating rate is approximately equal to the reaction rate constant under isothermal conditions. Besides, theoretical values obtained by multiplying kinetic mechanism function by reaction rate are well consistent with the experimental values, suggesting that the kinetic mechanism obtained is credible. Bond Dissociation Energies (BDE) calculated by quantum chemical equations are employed to evaluate the thermodynamics stability of AIBN, AMBN, and ABVN. Depending on similar molecular structures, the influence of differentiated group structure on the thermodynamic stability represented by BDE and heat release and the kinetic stability characterized by reaction rate constant were revealed. Finally, the results demonstrate that the thermal hazard increases as the volume of substituent group and molecular weight. 相似文献
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用超滤法处理洗毛污水 总被引:6,自引:0,他引:6
本文就聚砜中空纤维超滤法处理洗毛污水进行了研究,首先考查了不同截留分子量的超滤膜对超滤性能的影响,发现截留分子量为3万的膜超滤性能较佳;然后考查了压力、温度、浓度及流速等操作参数对超滤性能的影响;污水经过超滤后,脂、总固体及COD去除率分别在98%、80%和95%以上. 相似文献
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Zibo Jing Zedong Lu Zhinan Zhao Wenfeng Cao Weibo Wang Yanchu Ke Xiaohui Wang Wenjun Sun 《环境科学学报(英文版)》2023,35(2):176-186
Microbial activity and regrowth in drinking water distribution systems is a major concern for water service companies. However, previous studies have focused on the microbial composition and diversity of the drinking water distribution systems(DWDSs), with little discussion on microbial molecular ecological networks(MENs) in different water supply networks.MEN analysis explores the potential microbial interaction and the impact of environmental stress, to explain the characteristics of microbial... 相似文献
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Molecular weight(Mw) is a fundamental property of humic acids(HAs), which considerably affect the mobility and speciation of heavy metals in the environment. In this study, soil humic acid(HA) extracted from Jinyun Mountain, Chongqing was ultra-filtered into four fractions according to the molecular weight, and their properties were characterized.Complexation of cadmium was investigated by titration experiments. For the first time,Langmuir and non-ideal competitive adsorption-Donna(NICA-Donnan) models combined with fluorescence excitation-emission matrix(EEM) quenching were employed to elucidate the binding characteristics of individual Mw fractions of HA. The results showed that the concentration of acidic functional groups decreased with increasing Mw, especially the phenolic groups. The humification degree and aliphaticity increased with increasing Mw as indicated by elemental composition analysis and FT-IR spectra. The binding capacity of Cd~(2+) to Mw fractions of HA followed the order UF1( 5 kDa) UF2(5–10 kDa) UF4( 30 kDa) UF3(10–30 kDa). Moreover, the distribution of cadmium speciation indicated that the phenolic groups were responsible for the variations in binding of Cd~(2+) among different Mw fractions. The results of fluorescence quenching illustrated that the binding capacity of Cd~(2+) to Mw fractions was controlled by the content of functional groups, while the binding affinity was largely influenced by structural factors. The results provide a better understanding of the roles that different HA Mw fractions play in heavy metal binding,which has important implications in the control of heavy metal migration and bio-toxicity. 相似文献
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This research aimed to study the effect of ultra-micro powder Dendrobium officinale on the molecular diversity of intestinal bacteria in mice with spleen-deficiency constipation, in order to provide scientific basis for ultra-micro D. officinale therapy. The mice with spleen-deficiency constipation in treatment groups were respectively given the traditional decoction of D. officinale and 50% dose ultra-micro powder D. officinale. The metagenome DNA of intestinal flora was extracted from intestinal contents. Then ARDRA analysis was made after PCR by universal primer of bacteria. The results showed that OTUs, Shannon index and Brillouin index were the same between the normal group and the 50% dose ultra-micro powder group, and between the model group and the traditional decoction group, but greater in the former two groups than the latter ones. The similarity coefficient (0.500 0) was bigger between the 50% dose ultra-micro powder group and the normal group than between the model group and the traditional decoction group, which was 0.181 8. Both cluster analysis and principal components analysis showed that the molecular diversity of intestinal microbiotia in mice of 50% dose ultra-micro powder group was the closest to that in the normal group. The results showed that the weakened molecular diversity of intestinal bacteria in mice with spleen-deficiency constipation can be regulated by the two kinds of D. officinale treatments to different extent. The efficacy of 50% dose ultra-micro powder D. officinale is better than the traditional decoction. 相似文献