Inverse modeling of multicomponent reactive transport through single and dual porosity media

Compacted bentonite is foreseen as buffer material for high-level radioactive waste in deep geological repositories because it provides hydraulic isolation, chemical stability, and radionuclide sorption. A wide range of laboratory tests were performed within the framework of FEBEX (Full-scale Engineered Barrier EXperiment) project to characterize buffer properties and develop numerical models for FEBEX bentonite. Here we present inverse single and dual-continuum multicomponent reactive transport models of a long-term permeation test performed on a 2.5 cm long sample of FEBEX bentonite. Initial saline bentonite porewater was flushed with 5.5 pore volumes of fresh granitic water. Water flux and chemical composition of effluent waters were monitored during almost 4 years. The model accounts for solute advection and diffusion and geochemical reactions such as aqueous complexation, acid-base, cation exchange, protonation/deprotonation by surface complexation and dissolution/precipitation of calcite, chalcedony and gypsum. All of these processes are assumed at local equilibrium. Similar to previous studies of bentonite porewater chemistry on batch systems which attest the relevance of protonation/deprotonation on buffering pH, our results confirm that protonation/deprotonation is a key process in maintaining a stable pH under dynamic transport conditions. Breakthrough curves of reactive species are more sensitive to initial porewater concentration than to effective diffusion coefficient. Optimum estimates of initial porewater chemistry of saturated compacted FEBEX bentonite are obtained by solving the inverse problem of multicomponent reactive transport. While the single-continuum model reproduces the trends of measured data for most chemical species, it fails to match properly the long tails of most breakthrough curves. Such limitation is overcome by resorting to a dual-continuum reactive transport model.     

Mixing-controlled biodegradation in a toluene plume--results from two-dimensional laboratory experiments

Various abiotic and biotic processes such as sorption, dilution, and degradation are known to affect the fate of organic contaminants, such as petroleum hydrocarbons in saturated porous media. Reactive transport modeling of such plumes indicates that the biodegradation of organic pollutants is, in many cases, controlled by mixing and therefore occurs locally at the plume's fringes, where electron donors and electron-acceptors mix. Herein, we aim to test whether this hypothesis can be verified by experimental results obtained from aerobic and anaerobic degradation experiments in two-dimensional sediment microcosms. Toluene was selected as a model compound for oxidizable contaminants. The two-dimensional microcosm was filled with quartz sand and operated under controlled flow conditions simulating a contaminant plume in otherwise uncontaminated groundwater. Aerobic degradation of toluene by Pseudomonas putida mt-2 reduced a continuous 8.7 mg L(-1) toluene concentration by 35% over a transport distance of 78 cm in 15.5 h. In comparison, under similar conditions Aromatoleum aromaticum strain EbN1 degraded 98% of the toluene infiltrated using nitrate (68.5+/-6.2 mg L(-1)) as electron acceptor. A major part of the biodegradation activity was located at the plume fringes and the slope of the electron-acceptor gradient was steeper during periods of active biodegradation. The distribution of toluene and the significant overlap of nitrate at the plume's fringe indicate that biokinetic and/or microscale transport processes may constitute additional limiting factors. Experimental data is corroborated with results from a reactive transport model using double Monod kinetics. The outcome of the study shows that in order to simulate degradation in contaminant plumes, detailed data sets are required to test the applicability of models. These will have to deal with the incorporation of existing parameters coding for substrate conversion kinetics and microbial growth.     

A model for estimating the potential biomagnification of chemicals in a generic food web: Preliminary development

GOAL, SCOPE AND BACKGROUND: Bioaccumulation and biomagnification of organic pollutants have been increasingly assessed and modeled during the last years. Due to the complexity of these processes and the large variability of food webs, setting generic assessments for these parameters is really difficult. Equilibrium models, based on a compound's lipophylicity, are the main tool in regulatory proposals, such as for identifying Persistent, Bioaccumulative and Toxic Substances (PBTs), although a refinement has been claimed by the scientific community. Toxicokinetic studies offer an alternative for these estimations, where biomagnification is modeled as a succession of bioaccumulation processes, each one regulated by toxicokinetic parameters. METHODS: A review of kinetic models covering species belonging to different trophic levels and with different ecological behavior has been conducted. The results were employed for setting a conceptual model for estimating the biomagnification potential in a generic food web, which was mathematically implemented through system dynamic models developed under data sheet software. Crystal Ball was then employed for allowing Monte Carlo based probabilistic calculations. Bioaccumulation laboratory assays have been performed to estimate toxicokinetic parameters in mussels (Mytilus edulis) with two PAHs (chrysene and benzo[a]pyrene). The contamination was delivered via food. The exposure period lasted more than one month followed then by a depuration phase. The contaminant content was determined on an individual basis on five replicates. RESULTS AND DISCUSSION:. The reviewed information suggested the development of a tiered conceptual biomagnification model, starting with a simplified food chain which can be refined to more realistic and complex models in successive levels. CONCLUSIONS: The mathematical implementation of the conceptual model offers tools for estimating the potential for bioaccumulation and biomagnification of chemicals under very different conditions. The versatility of the model can be used for both comparative estimations and for validating the model. RECOMMENDATIONS AND PERSPECTIVES: Since bioaccumulation and biomagnification processes are crucial elements for a proper risk assessment of chemicals, their estimation by mathematical models has been widely tested. However, inregulatory assessments, too simplistic models are still being used quite often. The biomagnification model presented in this study should be amore accurate alternative to these models. In comparison to other previously published biomagnification models, the present one covers the time variation of bioaccumulation using just a few toxicokinetic parameters.     

膜基活化溶液中活化剂在回收温室气体CO2过程中的作用

将AMP和PZ作为活化剂添加于MDEA溶液中,形成活化溶液,研究了膜基活化溶液回收温室气体CO2性能,着重考察活化剂的活化作用和对膜接触器传质加强的影响,提出一个活化机理来解释活化现象,建立了阻力层方程模型, 并模拟膜基活化溶液回收CO2的传质过程。结果表明,活化剂对膜接触器传质的加强起到重要作用,具有双氨基环状结构的PZ对传质的加强作用高于具有空间位阻结构的AMP;活化溶液的CO2回收率和传质通量明显高于未活化的MDEA溶液,活化性能PZ＞AMP;活化剂的活化效应与分子结构有关;流体力学的改变对传质的影响有限,活化剂的反应动力学对传质的加强起主导作用;阻力层方程模型能较好地模拟膜基活化溶液回收CO2传质过程,传质通量和总传质系数的模型值与实验值符合较好。     

Agent-based framework for modeling and simulation of resources in self-sustainable human settlements: a case study on water management in an eco-village community in Croatia

A newly developed agent-based framework for modeling, simulation, and evaluation of resource management in self-sustainable human settlements is presented, along with the ability of the framework to prolong the self-sustainability of the observed human settlement system in the simulation environment. In this study the focus is on the analysis of a conducted water management simulation based on observations of an existing eco-village in Croatia, in the context of producing, storing, and consuming water as a resource. The conducted research shows that the developed framework was able to prolong the self-sustainability of localized water production, storage, and consumption dynamics when managing the water allocation with the use of self-sustainability mechanisms, in comparison to water management without using such mechanisms, under the same initial conditions. The work is placed within the context of sustainable development, Internet of Things, as well as Environmental Internet of Things areas of research, analyzing the ambiguous relationship between the terms ‘sustainable development’ and ‘self-sustainability’.     

浓度效应对卡马西平在生物炭上的吸附动力学影响

为了解人工合成药物在生物炭上的吸附动力学特征及其浓度效应的影响,选择卡马西平(CBZ)为目标污染物。探讨不同初始质量浓度(2、4、25、50 mg·L~(-1))在不同裂解温度(200、300、500℃)下制备的生物炭上的吸附动力学特征。结果表明,双室一级动力学模型可以精确地描述CBZ在生物炭上的吸附动力学特征。CBZ的快室吸附对总体吸附的贡献随初始浓度的增大而减小,而慢室吸附贡献则增大。π-π作用可能对CBZ的吸附贡献较大。孔隙填充可以描述慢室吸附过程,可能是吸附速率的控制环节。     

利用卫星遥感数据估算PM2.5浓度的应用研究进展

近年来,PM_(2.5)已成为中国大气污染的首要污染物,危害人体健康。为弥补地基监测站点在空间分布上的局限性,借助卫星遥感技术估算PM_(2.5)浓度已成为研究热点。文章总结了利用卫星估算PM_(2.5)浓度的各种研究方法,探讨了不同方法的优势和不足,指出不同方法对不同应用目的的选择性差异较大。提出,应针对不同应用目的选择相应的方法,从而取得满足各方面需求的研究成果,为未来PM_(2.5)浓度估算应用工作提供参考。     

生物滴滤池法处理废气动力学模式研究

基于物料平衡和微生物降解废水中污染物的动力学模式,以丙酮、甲苯为处理对象提出了生物滴滤池处理废气的模式。当入口浓度C_(in)较低,小于临界浓度C_(crit),时,C=C_(in)EXP((-B/V_g)·H);当人口浓度C_(in)较高,大于临界浓度C_(crit)时,C=C_(in)-(K_0X/V_g)·H。研究表明,实验结果与模式计算结果吻合较好。     

紫木凼金矿开采过程中的环境效应:2.污染趋势分析

主要对紫木凼金矿区CN- 、As、Hg、Pb、Zn五个污染项目进行了趋势分析和污染预测。氰化物虽然是剧毒污染物 ,但它具有很强的自净降解作用 ,对矿区的污染影响不大 ,只是对于废液池的清洗外排必须先治理后排放。建立了As、Hg、Pb、Zn在各个污染途径中的定量分配模式。该模式表明 ,开采过程中As、Hg、Pb的大部分 ( 64 %以上 )进入废液池外排 ,其余的进入矿渣。在此基础上 ,对这些元素从 1 989年到 2 0 0 0年的开采总量、进入废液、土壤、积水坑的分量进行了计算 ,并给出了在堆场下伏粘土中各元素的饱和吸附量和开始外排的时间。     

人工神经元网络对水处理系统建模适应性的研究

针对水处理系统的特点和研究中的难点，引入人工神经元网络的理论和思想，提出了水处理系统的神经网络分析方法．通过建立基于ＢＰ人工神经元网络的臭氧生物活性炭系统的模型，具体地考察了人工神经元网络对水处理系统建模的适应性，使水处理系统的研究迈向智能化和控制化．