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Abstract: This paper explores the through-/in-plane characteristics of water transport in the cathode gas diffusion layer (GDL) of a polymer electrolyte fuel cell (PEFC). Theoretical analysis is performed on the non-isothermal two-phase flow under flow channels. A dimensionless group Da (Damkohler number for PEFC operation), defined as the ratio of water generation rate to water vapor-phase removal rate, is formulated to characterize the flow regimes in a PEFC. This group, lumping geometrical parameters and physical properties, compares the water vapor-phase removal capability (via water diffusion and holding capacity) with the rate of water production by the oxygen reduction reaction. We find that this dimensionless group can be used to characterize the non-isothermal, two-phase phenomena: when Da→0, the fuel cell is subjected to single-phase operation; while as Da→∞ we have full two-phase operation. A more precise expression is explored for the dimensionless group at the channel central line, i.e. Da 0: when Da 0>1 the entire cathode GDL–CL (catalyst layer) interface is in two-phase region, whereas part of the interface is free of liquid water for Da 0<1. The latter scenario is the concept that this paper proposes for improving fuel cell water management: the consequent co-occurrence of single- and two-phase flows in the in-plane direction at Da 0<1 is beneficial to avoid severe dryout and flooding. A two-phase transport model, describing the water and heat transport on the PEFC cathode side, is employed to perform a two-dimensional numerical study. Detailed liquid and temperature distributions are displayed. Simulation predictions are in reasonably good agreement with the dimensionless-group analysis. [Copyright &y& Elsevier]

Abstract: In the last years, there has been a rapid growth of research and development activities on high temperature molten salts for nuclear and non-nuclear applications. The study of their heat transfer characteristics is a key issue in the current development of the molten salt reactor (MSR) that is one of the innovative nuclear reactors proposed by the Generation IV International Forum. The MSR is a sort of circulating fuel reactor (CFR), which adopts a molten halide salt mixture containing the fissile material and playing the distinctive role of both fuel and coolant. In a thermal-neutron-spectrum MSR, the reactor core is composed by a graphite matrix (neutron moderator), through which the liquid nuclear fuel flows and leads to a strong and intrinsic coupling between thermo-hydrodynamics and neutronics. This peculiar feature requires a suitable and qualified multi-physics simulation environment for a proper description of the system (fuel/coolant+graphite) behaviour. With reference to such complex and non-linear system, the present work is intended to give two different but linked contributions, in the perspective of a multi-physics modelling able to accurately describe the synergy of the involved different physical phenomena (e.g., by means of software). [(I)] On one hand, this work is aimed at establishing a useful validation framework for the assessment of computational fluid-dynamics (CFD) analyses of liquids with internal heat generation. For this purpose, an analytic approach for both fluid velocity and temperature fields in a circular pipe surrounded by a solid region has been developed. It is an extension of the approach elaborated for pipe flow in (Di Marcello, V., Cammi, A., Luzzi, L., 2010. A generalized approach to heat transfer in pipe flow with internal heat generation. Chemical Engineering Science 65, 1301−1310), in order to take into account the heat conduction in the solid domain (represented by the graphite matrix in the specific case of interest). [(II)] On the other hand, the paper presents a preliminary investigation of the thermal-hydraulic behaviour occurring in a typical graphite-moderated MSR core channel. The developed analytic approach has been conveniently applied to this case study: (i) by testing the capabilities of to evaluate the heat transfer characteristics and the hydrodynamic behaviour of such system; and (ii) by investigating the applicability of correlations for the Nusselt number to fluids with internal heat generation. For a deeper insight into the numerical solutions provided by COMSOL, a code-to-code comparison has been also carried out, adopting a dedicated CFD finite volume software (i.e., FLUENT®). As a result, a satisfactory agreement has been found between the analytic solution and the numerical computations provided by COMSOL and FLUENT for a wide range of Reynolds numbers. As concerns the Nusselt number evaluation, the correlations usually adopted for molten salts have been proved as unsuitable for the analysed system, whereas the correlation advanced in the above mentioned paper (that explicitly takes account of the internal heat source) appears more appropriate. The results of the present work are thought to be useful because they provide: (i) a “generalized” analytic approach to the heat transfer that is applicable in a more general context; (ii) an insight into the heat transfer characteristics of the considered graphite-moderated MSR core channel; and (iii) a preliminary assessment of computations that is essential in view of the adoption of multi-physics tools (like COMSOL) for more complex and representative simulations of the dynamic behaviour of the molten salt reactor, and more in general of other kinds of CFRs. [Copyright &y& Elsevier]

This paper presents a transient model of internal catalytic combustion suitable for isolated channels and monolith reactors. Due to time-scales in the problem, the model considers a quasi-steady gas phase with a transient solid. The gas is described by axially varying bulk temperature and species. The gas includes lateral diffusion via transfer coefficients and the specification of a gas-phase species concentration at the wall; axial diffusion is neglected. The solid phase is a thermally thin shell with axially varying temperature, surface species, and surface species concentrations. The solid includes axial heat conduction and external heat loss by convection and radiation. The combustion process utilizes detailed gas and surface reaction models. The gas-phase model becomes a system of stiff ordinary differential equations with respect to axial position; the upstream (inlet) boundary conditions are specified and the axially varying solid properties are parameters in integration. The solid phase discretizes into a system of stiff ordinary differential-algebraic equations with respect to time. The time evolution of the system comes from alternating integrations of the quasi-steady gas phase and transient solid. The model is compared to two experimental cases using CO fuel: (1) steady-state conversion in an isothermal platinum tube and (2) transient propagation of a catalytic reaction inside a small platinum tube and includes external tube temperature measurements. This work presents sensitivity studies on important parameters including internal transfer coefficients, catalytic surface site density, external heat-loss, and others. Under mass-transfer limited conditions, global transfer coefficients are adequate to predict fuel conversion. Near light-off, the model predictions improve for the first case after adjusting the surface kinetics such that the net rate of CO adsorption increases compared to O 2 . For the second case, predictions of transient propagation speeds are good for equivalence ratios near unity and greater but require adjustment of external heat loss or kinetics to match under lean conditions. [ABSTRACT FROM AUTHOR]

Abstract: Conventional network structure modifications for retrofitting heat exchanger networks (HENs) usually require a large network superstructure, which might lead to very large scale retrofit models, and thus increases the computational difficulties of optimization, especially for industrial applications. This paper presents a novel optimization approach of retrofitting HENs for both small scale and industrial scale problems. To overcome the drawback of the existing retrofit research, a simple but efficient method is proposed to determine the network retrofit superstructure based on the concept of pinching match. Then two optimization stages (network structure optimization and investment optimization) are solved with the MILP-based iteration method that has been developed. The proposed approach has many benefits for solving HEN retrofit problems. First, smaller size of retrofit superstructure is provided based on the pinching match analysis. Second, the MILP-based iteration method developed converts conventional a mixed integer non-linear programming (MINLP) to a mixed integer linear programming (MILP), and significantly reduce the computational difficulties of nonlinear programming associated with configurational changes or structural modifications for existing heat exchanging arrangements, which is upgraded based on the MILP-based iterative method proposed by Pan et al. (2012a) for retrofitting HENs with heat transfer intensifications, as the earlier work was only applicable to the cases without network topology modification. In case studies, the new proposed approach is compared with the existing methods in two literature examples and one industrial problem, demonstrating that the new proposed approach is able to obtain better and more realistic solutions for HEN retrofitting considering the economic trade-offs between energy savings and investments. [Copyright &y& Elsevier]

Abstract: Sufficient downhole steam equality is important for the success of steam injection performance. In this paper, a system model is developed to predict steam quality with variable (T, P) fields in steam injection wells. In particular, the formation temperature, which changes over time, was examined. A hybrid algorithm for solving the model is used, along with the fourth-order Runge–Kutta method and the finite difference method. Data from a Chinese X Well is used as a case history to verify the calculations and a trend and sensitivity analysis was also done for the model. The effect of the process variables such as injection rate, injection pressure, pipe diameter and heat insulation thickness were put into test for the sensitivity of the model. The results provide technical reliability when designing well tests in deviated wells. [Copyright &y& Elsevier]

Abstract: Sorption enhanced methane reforming (SER), employing a CaO-based solid as a high temperature CO2 sorbent, is generally considered to be a promising route for H2 production. In this paper we present a dynamic pseudo-homogeneous model to describe the operation of a packed bed reactor in which the SER reaction is carried out under adiabatic conditions. This reactor can be implemented according to several process schemes, including a novel Ca/Cu looping process for hydrogen generation with inherent CO2 capture. The proposed SER model is based on the well-established principles of gas–solid contact and heat transfer in fixed-bed reactors and on the kinetic expressions published in the literature that describe the main reactions involved in the process. The resulting model describes the transient performance of the SER reaction and confirms the theoretical viability of this critical reaction stage in a large scale H2 production facility. It is demonstrated that the SER process can yield a CH4 conversion and H2 purity of up to 85% and 95%, respectively, under operating conditions of 923K, 3.5MPa, a steam/carbon ratio of 5 and a space velocity of 3.5kg/m2 s. [Copyright &y& Elsevier]

Abstract: This paper considers a new approach of improving the efficiency of adsorption–catalytic removal of volatile organic compounds (VOCs) from waste gases based on the use of a combined structured fixed bed consisting of a coarse-grained adsorbent–catalyst and a microfiber catalyst. Numerical mathematical modeling showed that during high-temperature oxidative regeneration of the adsorbent–catalyst, the microfiber catalyst (∼0.01mm in diameter) is heated much faster than large pellets (∼2–20mm in diameter) of the adsorbent–catalyst due to the significantly higher external specific surface area (∼500–5000 times greater). This allows one to efficiently oxidize unoxidized VOCs desorbed from the surface of the adsorbent–catalyst, thus minimizing the desorption losses and significantly increasing the degree of gas purification (up to 99%). [Copyright &y& Elsevier]

Abstract: The paper presents a model-based investigation of a metal hydride reactor applied as a solid state hydrogen storage device. The elements of a metal hydride reactor are hydrogen supply duct, internal hydrogen distribution, hydride bed, reactor shell and the flow domain of the heat transfer fluid. Internal hydrogen distribution and hydride bed are porous media. Therefore, hydrogen flows through non-porous and porous regions during its reversible exothermic absorption and endothermic desorption, respectively. The interface between porous and non-porous regions is a discontinuity with respect to energy transport mechanisms. Hence, Danckwerts-type boundary conditions for the energy balance equation are introduced. Application of the first and second law of thermodynamics to the interface reveals that temperature jumps may occur at the hydrogen inlet but are not allowed at the hydrogen outlet. Exemplarily the loading behavior of a metal hydride storage tank based on sodium alanate is analyzed. It is demonstrated and experimentally validated that only Danckwerts-type boundary conditions predict the important cooling effect of the inlet hydrogen on the exothermic absorption process correctly. [Copyright &y& Elsevier]

Abstract: With the study object of an 100kt/a SL-II ethylene cracking furnace, this paper used Computational Fluid Dynamics (CFD) method to carry out coupled simulation studies on the flow, combustion, radiative heat transfer and thermal cracking reaction processes in the cracking furnace. The standard k–ε two-equation model was applied to turbulence simulation. The finite-rate/eddy-dissipation model was used for modeling of non-premixed combustion of the bottom burners and premixed combustion of the sidewall burners. The Discrete Ordinates (DO) model was applied to the simulation of radiative heat transfer of furnace. The simulation results show the detailed information about velocity, temperature and concentration fields in the furnace and heat flux distribution on the reactor tubes skin. This work will provide a theoretical basis for the optimization of the geometrical structure and operational parameters of the cracking furnace. [Copyright &y& Elsevier]

Abstract: The synthesis of a catalyst for a two-phase catalytic reaction, a millimeter-scale reactor experiment, and an analysis model for the prediction of reactor performance are presented in this paper. The catalyst nano-particulate perovskite La0.8Sr0.2CoO3 was prepared by a modified sol–gel method, in which PAA (poly acrylic acid) was added to catalyst precursors. A millimeter-scale reactor experiment with the prepared catalyst was carried. Concentrated hydrogen peroxide was decomposed in the reactor and the characteristics of the reactor were measured in terms of temperature distributions and liquid production rates. The results indicated a flow regime transition, which caused the change of reactor performance. An analysis model for two-phase catalytic reaction based on the lumped flow reactor model and the diagnostic data obtained on the temperature distributions and liquid production rates is proposed. Temperature distributions and heat transfer characteristics of the reactor were predicted by a semi-empirical analysis. In this analysis, the model of the Nusselt number (Nu) was proposed as . This expression of the model reflects the effects of temperature and coordinate location on the heat transfer characteristics of the reactor. From the modeled reactor, characteristics such as the increase of heat transfer in the mid and rear parts of the reactor with the increase of reactant flow rate were obtained. With the obtained results, a tool for the design and analysis of a down-scaled catalytic reaction device was obtained. [Copyright &y& Elsevier]

Abstract: This paper deals with the mathematical modelling of a furnace devoted to the limestone processing. The novelty of this reactor is that the energy required by the endothermic reaction of calcination is provided by the combustion of biomass, making it compatible with sustainable development. The model is based on balance equations completed with phenomenological relations for the estimation of heat and mass transfer inside the reactor and for the estimation of the kinetics of the reaction. In a first section, the equations describing the behaviour of a single reacting particle of limestone are derived. The model relies on the assumption that the reacting particle obeys the shrinking core model. Then this model of a single particle is introduced in a more general one-dimensional model describing the whole furnace, where the different relevant properties depend upon the location within the reactor. Some industrial information is compared to numerical predictions, thus validating the model. Also the results provided by the numerical model allow for a better comprehension of the different phenomena occurring within the reactor. [Copyright &y& Elsevier]

This paper presents a mathematical model based on a three-phase theory, which is used to describe the mass and heat transfer between the gas and solids phases in a batch fluidised bed dryer. In the model, it is assumed that the dilute phase (i.e., bubble) is plug flow while the interstitial gas and the solid particles are considered as being perfectly mixed. The thermal conductivity of wet particles is modelled using a serial and parallel circuit. The moisture diffusion in wet particles was simulated using a numerical finite volume method. Applying a simplified lumped model to a single solid particle, the heat and mass transfer between the interstitial gas and solid phase is taken into account during the whole drying process as three drying rate periods: warming-up, constant rate and falling-rate. The effects of the process parameters, such as particle size, gas velocity, inlet gas temperature and relative humidity, on the moisture content of solids in the bed have been studied by numerical computation using this model. The results are in good agreement with experimental data of heat and mass transfer in fluidised bed dryers. The model will be employed for online simulation of a fluidised bed dryer and for online control. [Copyright &y& Elsevier]

Abstract: The paper presents a general mathematical model for disperse systems in which direct interactions between particles are taken into consideration. The model is formulated in terms of transition measures, introduced on the basis of conditional Markov processes. The population balance equation, describing the behaviour of interactive populations, is developed in a general form of continuous and discontinuous terms. Moment equations are presented and analysed for the axial dispersion model with interparticle exchange processes of heat and mass. The applicability of the model is illustrated by applying it for describing a process of heating particles by gas with interparticle heat transfer, and a mass exchange process between fluid particles. [Copyright &y& Elsevier]

The aim of this paper is to describe a system for fouling monitoring of thermosiphon reboilers. This system is based on a static model of the fouling resistance. The latter has been constructed in three steps. First, a mathematical model of the fouling resistance based on the overall heat transfer coefficient and on the inside film heat transfer coefficient is developed. Then, the overall heat transfer coefficient is obtained from the mass and energy balances of the reboiler. In the last step, the inside film heat transfer coefficient is determined from correlations with some process variables. The resulting model is a function of measured quantities and of two unknown parameters. A procedure for identification of the unknown parameters from data selected so that hypotheses behind the model are fulfilled is presented. The effectiveness of the resulting monitoring system is illustrated by processing industrial data. [Copyright &y& Elsevier]

Wall-flow filters are worldwide recognized as the most efficient devices for the abatement of particulate emissions from automotive diesel engines. Mathematical models simulating the particulate thermal oxidation process in the filters are already applied for system optimization. This paper deals with the appropriateness of a specific assumption inherently used in all relevant published models, namely the temperature uniformity in the soot and wall layer. A new mathematical model is developed to predict the temperature gradients under various operating conditions. Based on the model results, it is shown that significant temperature gradients inside the soot layer may exist under some practical operating conditions. These conditions are associated with high flow rates and high soot loadings. In these cases, the uniform temperature assumption may lead to erroneous results for the prediction of the overall regeneration process. The error of this assumption is assessed as function of the soot porosity. [Copyright &y& Elsevier]