Sharif Digital Repository

A method for simultaneous phase identification and equilibrium calculations is put forward and applied on the highly nonlinear multiphase reactive distillation calculations. The method is based on modifying mole fraction summation equations. In the proposed methodology phase identification, phase equilibrium, and chemical reaction equilibrium calculations can be performed simultaneously and effectively. Simulation and optimization of equilibrium reactive distillation can be done efficiently using this approach. The methodology has been verified with the help of case studies. The method provides phases actually present at equilibrium, their quantities and compositions in each stage of the... 

Phase identification is an important aspect of flash calculations which can affect the phase and chemical equilibria. A new simultaneous approach for reactive mixtures, based on τ-method which relies on modification equation for mole fraction summation, is introduced in this paper. In the proposed methodology, phase identification and solution of governing equations can be performed simultaneously and effectively. In addition, prior knowledge of the number of phases in advance is not required. Present methodology has been verified with the help of case studies and results are discussed in the present paper. The results indicate that the present method gives us information about presence of... 

The paper presents a comparison of steam methane reforming (SMR), sorption enhanced steam methane reforming (SE-SMR), auto-thermal reforming (ATR), and sorption enhanced auto-thermal reforming (SE-ATR) in a fixed bed reformer for hydrogen production. A one-dimensional, unsteady-state heterogeneous reactor model for each process which includes mass and thermal dispersion in the direction of flow and axial pressure distribution, has been simulated using gPROMS® 4.0.1 model builder, while CEA and Aspen Plus® have been employed to analyze the equilibrium performance and simulate the process flowsheets of individual process respectively. The performance of the individual hydrogen production... 

Gasification of biomass in supercritical water is a successful technology for hydrogen production especially by using wet biomass. The whole process, from feeding to purification of hydrogen, consists of a lot of equipment, such as pumps, heat exchangers, heaters, reactors, etc. Because the main reactions take place in the gasification reactor, the gasifier is the most important equipment of the process. In this article, a thermodynamic model, including chemical equilibrium in the reactor that is based on Gibbs free energy minimization, is developed to estimate equilibrium composition for gasification of biomass in supercritical water for hydrogen production. For this analysis, we use three... 

Kinetic data relevant to steam methane reforming (SMR) are often applied to catalysts and conditions for which they have not been derived. In this work, kinetic rates for the two SMR and water gas shift reactions were derived for 12 commonly used reforming catalysts based on conversion data obtained from the literature. Subsequently, these rates were tested in dynamic operation, steady-state, and equilibrium using a 1-D reactor model developed in-house with gPROMS model builder. Modelling outputs were further validated independently at equilibrium using the software chemical equilibrium with applications (CEA), and the literature. The effect of variables such as temperature, pressure, steam... 

This article reports the experimental and theoretical results for a spark ignition engine working with compressed natural gas as a fuel. The theoretical part of this work uses a zero-dimensional, multi-zone combustion model in order to predict nitric oxide (NO) emission in a spark ignition (SI) engine. The basic concept of the model is the division of the burned gas into several distinct zones for taking into account the temperature stratification of the burned mixture during combustion. This is especially important for accurate NO emissions predictions, since NO formation is strongly temperature dependent. During combustion, 12 products are obtained by chemical equilibrium via Gibbs energy...