A transfer function technique to describe odor causing VOCs transport in a ventilated airspace with mixing/adsorption heterogeneity

A model describing odor causing volatile organic compounds (VOC-odor) transport in a ventilated airspace influenced by heterogeneity of adsorption surface of ambient aerosol and air mixing pattern is proposed and analyzed based on a transfer function modeling technique. In this study an advection–reaction impulse/step response function for VOC-odor is assumed. The system process presented by an ensemble transfer function is solved analytically in the Laplace domain. The analytical results are then numerically inverted using a modified fast Fourier transform algorithm. The model requires the specification of probability density function for residence time of airflow and for both equilibrium linear partitioning and first-order mass transfer rate parameters to quantify the specific air mixing pattern and transport processes. The model predicts the ensemble mean VOC-odor concentrations for a variety of adsorption kinetics and mixing pattern combinations as a function of the boundary impulse/step response inputs as well as residence time and adsorption rate statistics. The general behavior of output VOC-odor profiles is analyzed through the effects of mean adsorption rate coefficient, mean linear partitioning constant, mixing efficiency, mean residence time and coefficient of variations of both linear partitioning and rate coefficients. It indicates that when mixing/adsorption heterogeneity exists, simple complete mixing assumption and simple distribution of rate constant is inherently not sufficient to represent a more generally distributed mixing/adsorption process of VOC-odor transport in a ventilated airspace.     

Numerical study of the adsorption of dyes from textile effluents

The textile industry is one of the greatest generators of liquid effluents, due to the high quantities of water used in the dyeing process. Fixed bed adsorption columns using activated carbon have been widely used in industrial processes for the removal of contaminants from textile effluents. In this study we present the modelling of an adsorption process applied to textile dyes, using fixed bed columns. This model permits the prediction of the dye concentration at the adsorption column outlet, considering the influence of various operational parameters. The adsorption isotherms of the dye Basic Green 4, over granular activated carbon at 25 °C in an aqueous solution, were determined experimentally through a comprehensive series of tests. The Langmuir and Radke–Prausnitz models gave the best results for the adsorption isotherms. Tests were carried out in fixed bed columns to determine the breakthrough curves, with variations in feed rate, feed concentration, diameter of the column and mass transfer coefficient. The experimental conditions were simulated using a transient mathematical model. The data obtained numerically and experimentally were compared to validate the mathematical model proposed.     

A regularizing Kohn–Vogelius formulation for the model-free adsorption isotherm estimation problem in chromatography

Competitive adsorption isotherms must be estimated in order to simulate and optimize modern continuous modes of chromatography in situations where experimental trial-and-error approaches are too complex and expensive. The inverse method is a numeric approach for the fast estimation of adsorption isotherms directly from overloaded elution profiles. However, this identification process is usually ill-posed. Moreover, traditional model-based inverse methods are restricted by the need to choose an appropriate adsorption isotherm model prior to estimate, which might be very hard for complicated adsorption behavior. In this study, we develop a Kohn–Vogelius formulation for the model-free adsorption isotherm estimation problem. The solvability and convergence for the proposed inverse method are studied. In particular, using a problem-adapted adjoint, we obtain a convergence rate under substantially weaker and more realistic conditions than are required by the general theory. Based on the adjoint technique, a numerical algorithm for solving the proposed optimization problem is developed. Numerical tests for both synthetic and real-world problems are given to show the efficiency of the proposed regularization method.     

New approach for consideration of adsorption/desorption data

In this paper we proposed a new approach to modify the Langmuir model by considering nonlinear effects such as diffusion of water molecules in/out of an adsorbing film for humidity adsorption and desorption kinetics. The model was tested on the humidity adsorption and desorption data of a spin coated 50 nm thick Ruthenium polypridyl complex (Ru-PC K314) film, measured under relative humidity between 11% and 97% using by Quartz Crystal Microbalance (QCM) technique.     

Modelling lumped-parameter sorption kinetics and diffusion dynamics of odour-causing VOCs to dust particles

An analytical algorithm is presented for fast simulation of the adsorption kinetics and diffusion dynamics of odour-causing volatile organic compounds (VOC-odour) which originate in the stored swine manure to airborne dust particles in a ventilated airspace. The model is an extension to the well-known lumped-parameter model (LPM) that incorporates a Langmuir–Hinshelwood (LH) kinetic concept dependent on VOC-odour concentration with diffusion limitation. The basic idea behind the model implementation is to couple the calculations of the two major processes in the VOC-odour/dust particle system: VOC-odour diffusion based on the homogeneous surface diffusion model (HSDM) and surface reaction based on the LH kinetics in an LPM scheme. The LPM employs Laplace transforms and gamma distributions of the rate coefficient to produce a lumped-parameter gamma model (LPGM) for kinetic equation of VOC-odour adsorption to airborne dust particles, whereas the HSDM incorporates the age and size distributions of airborne dust for evaluating the dust-borne VOC-odour dynamics. The integrate assessment of VOC-odour sorption kinetics and diffusion dynamics allows to relate the adsorption rate coefficient, reaction order, and surface effective diffusivity in a complex VOC-odour/dust particle system. The LPGM fitted well with the data obtained numerically from HSDM and successfully determined the adsorption rate coefficient and reaction order for each sorption process.     

Exchange relations, Dyck paths and copolymer adsorption

We consider a lattice model of fully directed copolymer adsorption equivalent to the enumeration of vertex-coloured Dyck paths. For two infinite families of periodic colourings we are able to solve the model exactly using a type of symmetry we call an exchange relation. For one of these families we are able to find an asymptotic expression for the location of the critical adsorption point as a function of the period of the colouring. This expression describes the effect of a regular inhomogeneity in the polymer on the adsorption transition.     

土壤重金属复合污染整体模型研究

在重金属迁移建模研究成果的基础上,考虑土壤对重金属的吸附特性,推导出土壤重金属复合污染物迁移转化整体模型.为求解该模型,分别引进Langmuir等温竞争吸附模型与土壤水分迁移模型.最后,以重金属Zn和Cd为例,数值模拟其在土壤中的垂向迁移过程,并利用MATLAB画出相关图形.     

A transfer function model to describe odor causing VOCs transport in a ventilated airspace with mixing/adsorption heterogeneity

The ability of a transfer function modeling technique is evaluated to explain the odor causing VOCs (VOC-odor) transport processes influenced by heterogeneity of adsorption surface of ambient aerosol and air mixing pattern in a ventilated airspace. An advection–reaction impulse/step response function is used to generalize the dynamic transport of VOC-odor in heterogeneous mixing/adsorption ventilated airspace. The system process presented by an ensemble transfer function is solved analytically in the Laplace domain. The model requires the specification of probability density function (pdf) for residence time of airflow and for both equilibrium linear partitioning and first-order mass transfer rate parameters of gas/solid phase to quantify the specific air mixing pattern and transport processes. The model predicts the ensemble mean VOC-odor concentrations for a variety of adsorption kinetics and mixing pattern combinations as a function of the boundary impulse/step response inputs as well as residence time and adsorption rate statistics. The general behavior of output VOC-odor profiles is analyzed through the effects of mean adsorption rate coefficient, mean linear partitioning constant, mixing efficiency, mean residence time and coefficient of variations of both linear partitioning and rate coefficients. This study indicates that when mixing/adsorption heterogeneity exists, simple complete mixing assumption and simple distribution of rate constant are inherently not sufficient to represent a more generally distributed mixing/adsorption process of VOC-odor transport in a ventilated airspace.     

Homogenization of a convection–diffusion equation in perforated domains with a weak adsorption

The aim of this paper is to study the asymptotic behavior of the solution of a convection–diffusion equation in perforated domains with oscillating velocity and a Robin boundary condition which describes the adsorption on the bord of the obstacles. Without any periodicity assumption, for a large range of perforated media and by mean of variational homogenization, we find the global behavior when the characteristic size ε of the perforations tends to zero. The homogenized model, is a convection–diffusion equation but with an extra term coming from the weak adsorption boundary condition. An example is presented to illustrate the methodology.     

Homogenization of a convection–diffusion equation in perforated domains with a weak adsorption

The aim of this paper is to study the asymptotic behavior of the solution of a convection–diffusion equation in perforated domains with oscillating velocity and a Robin boundary condition which describes the adsorption on the bord of the obstacles. Without any periodicity assumption, for a large range of perforated media and by mean of variational homogenization, we find the global behavior when the characteristic size ε of the perforations tends to zero. The homogenized model, is a convection–diffusion equation but with an extra term coming from the weak adsorption boundary condition. An example is presented to illustrate the methodology.     

Numerical solution of the mathematical model of internal-diffusion kinetics of adsorption

A numerical method is proposed for solving a nonlinear weakly singular Volterra integral equation of the second kind which arises in the study of the mathematical model of internal-diffusion kinetics of adsorption of a substance from an aqueous solution of constant and bounded volume. The efficiency of the method is demonstrated using prototype examples and in application to inverse problems of adsorption kinetics.Translated from Vychislitel'naya i Prikladnaya Matematika, No. 63, pp. 30–38, 1987.     

Model simulation and experiments of flow and mass transport through a nano-material gas filter

A computational model for evaluating the performance of nano-material packed-bed filters was developed. The porous effects of the momentum and mass transport within the filter bed were simulated. For the momentum transport, an extended Ergun-type model was employed and the energy loss (pressure drop) along the packed-bed was simulated and compared with measurement. For the mass transport, a bulk adsorption model was developed to study the adsorption process (breakthrough behavior). Various types of porous materials and gas flows were tested in the filter system where the mathematical models used in the porous substrate were implemented and validated by comparing with experimental data and analytical solutions under similar conditions. Good agreements were obtained between experiments and model predictions.     

Combined higher order finite volume and finite element scheme for double porosity and non-linear adsorption of transport problem in porous media

In this work, a dual porosity model of reactive solute transport in porous media is presented. This model consists of a nonlinear-degenerate advection-diffusion equation including equilibrium adsorption to the reaction combined with a first-order equation for the non-equilibrium adsorption interaction processes. The numerical scheme for solving this model involves a combined high order finite volume and finite element scheme for approximation of the advection-diffusion part and relaxation-regularized algorithm for nonlinearity-degeneracy. The combined finite volume-finite element scheme is based on a new formulation developed by Eymard et al. (2010) [10]. This formulation treats the advection and diffusion separately. The advection is approximated by a second-order local maximum principle preserving cell-vertex finite volume scheme that has been recently proposed whereas the diffusion is approximated by a finite element method. The result is a conservative, accurate and very flexible algorithm which allows the use of different mesh types such as unstructured meshes and is able to solve difficult problems. Robustness and accuracy of the method have been evaluated, particularly error analysis and the rate of convergence, by comparing the analytical and numerical solutions for first and second order upwind approaches. We also illustrate the performance of the discretization scheme through a variety of practical numerical examples. The discrete maximum principle has been proved.     

Verification of model for adsorption and reduction of chromium(VI) by Escherichia coli 33456 using chitosan bead as a supporting medium

A non-steady-state mathematical model system for the kinetics of adsorption and reduction of Cr(VI) by Escherichia coli (E. coli) biofilm on chitosan bead (EBCB) process was derived. The mechanisms in the model system included Cr(VI) adsorption by chitosan beads, Cr(VI) bioreduction by E. coli cells and Cr(VI) mass transport diffusion. Batch kinetic tests were performed to determine surface diffusivity of Cr(VI), adsorption parameters for Cr(VI) and biokinetic parameters of E. coli 33456. Experiments were conducted using an EBCB reactor system with high recycled rate to approximate a completely-mixed flow reactor for model verification. The experimental results indicated that E. coli biofilm bioregenerated the chitosan beads after E. coli biofilm has grown significantly. Cr(VI) reducing efficiency by E. coli was about 84% when Cr(VI) concentration in the influent was 5 mg/L at a steady-state condition. The concentration of suspended E. coli cells reached up to 10 mg/L while the thickness of attached E. coli cells was estimated to be 150 μm at a steady-state condition by model prediction. The comparisons of experimental data and model simulation show that EBCB model system for Cr(VI) adsorption and reduction can predict the experimental results well.     

A Discrete Stochastic Model of Water Permeation through a Porous Substance: Parallel Implementation Peculiarities

In this paper, some peculiarities of parallel implementation of a discrete stochastic model simulating water permeation through a porous substance (soil) with complexmorphology are studied. The model simulates fluid flow along pore curves and filling wets and cavities. The discrete stochastic model of the process, which was proposed earlier, is a stochastic cellular automaton (SCA) whose functioning is represented by a set of elementary local operators acting in the cellular space and imitating displacements (by diffusion, convection, adsorption) and transformations (by reactions, phase transitions) of abstract or real particles. The microlevel representation of the process requires a cellular space of huge size. Hence, the computations have to be implemented on supercomputers. The main problem is that obtaining an acceptable parallelization efficiency is possible only by introducing some determinism into the computation algorithm, that is, by decreasing the model stochasticity. Although stochastic models have been intensively investigated, parallel implementation methods for them have been poorly studied. This gap is partially filled by the results of computational experiments presented in this paper. These allow assessing the advantages and shortcomings of various methods of implementation on a multicore cluster of the discrete stochastic model of water permeation through a porous medium.     

Solvability of a mathematical model of dissociative adsorption and associative desorption type

A mathematical model of dissociative adsorption and associative desorption for diatomic molecules is generalized. The model is described by a coupled system of parabolic and ordinary differential equations. The existence and uniqueness theorem of the classical solution is proved.     

脑内各向异性扩散传质与吸附反应过程数值分析

对脑组织内传质过程的机理及其影响因素进行了分析,建立了综合考虑脑内物质各向异性扩散、吸附和反应过程的数学模型,模型方程采用隐式控制容积法进行数值求解.计算结果表明:组织迂曲度越大,物质的扩散越慢,当某一方向迂曲度较小时,物质浓度明显增大,物质扩散变快,由于脑组织的非均质性,脑内物质的扩散传递存在着竞争现象;吸附与反应作用会抑制脑内物质传递,吸附速率越大,抑制现象越明显,对于脑内非线性的米氏反应过程,当反应速率常数增大时,稳定浓度会显著减小,同时米氏常数的增大则会使得稳定浓度值增大.相较于吸附过程,米氏过程的抑制性作用更为明显.     

Theoretical and algorithmic advances in multi-parametric programming and control

This paper presents an overview of recent theoretical and algorithmic advances, and applications in the areas of multi-parametric programming and explicit/multi-parametric model predictive control (mp-MPC). In multi-parametric programming, advances include areas such as nonlinear multi-parametric programming (mp-NLP), bi-level programming, dynamic programming and global optimization for multi-parametric mixed-integer linear programming problems (mp-MILPs). In multi-parametric/explicit MPC (mp-MPC), advances include areas such as robust multi-parametric control, multi-parametric nonlinear MPC (mp-NMPC) and model reduction in mp-MPC. A comprehensive framework for multi-parametric programming and control is also presented. Recent applications include a hydrogen storage device, a fuel cell power generation system, an unmanned autonomous vehicle (UAV) and a hybrid pressure swing adsorption (PSA) system.