Computational exploration of H_2S/CH_4 mixture separation using acid-functionalized UiO-66(Zr) membrane and composites

A computational study was firstly performed in this work to examine the applicability of an acid-functionalized metal-organic framework(MOF), Ui O-66(Zr)-(COOH)2, in membrane-based H2S/CH4 separation. The results show that this MOF could be potentially interesting when being used as the pure membrane material for the separation of the mixture with low H2 S concentration. Further, the performance of 10 different mixed matrix membranes(MMMs) on the basis of the MOF was predicted by combing the molecular simulation data and the Maxwell permeation model. The results indicate that using this MOF as filler particles in MMMs can signi ficantly enhance the permeation performance of pure polymers. The findings obtained in this work may be helpful in facilitating the application of this promising MOF for practical desulfurization process of fuel gas.

Simulation study of hydrogen sulfide removal in underground gas storage converted from the multilayered sour gas field

A simulation study was carried out to investigate the temporal evolution of H_(2)S in the Huangcaoxia underground gas storage (UGS), which is converted from a depleted sulfur-containing gas field. Based on the rock and fluid properties of the Huangcaoxia gas field, a multilayered model was built. The upper layer Jia-2 contains a high concentration of H_(2)S (27.2 g/m^(3)), and the lower layer Jia-1 contains a low concentration of H_(2)S (14.0 mg/m^(3)). There is also a low-permeability interlayer between Jia-1 and Jia-2. The multi-component fluid characterizations for Jia-1 and Jia-2 were implemented separately using the Peng-Robinson equation of state in order to perform the compositional simulation. The H_(2)S concentration gradually increased in a single cycle and peaked at the end of the production season. The peak H_(2)S concentration in each cycle showed a decreasing trend when the recovery factor (RF) of the gas field was lower than 70%. When the RF was above 70%, the peak H_(2)S concentration increased first and then decreased. A higher reservoir RF, a higher maximum working pressure, and a higher working gas ratio will lead to a higher H_(2)S removal efficiency. Similar to developing multi-layered petroleum fields, the operation of multilayered gas storage can also be divided into multi-layer commingled operation and independent operation for different layers. When the two layers are combined to build the storage, the sweet gas produced from Jia-1 can spontaneously mix with the sour gas produced from Jia-2 within the wellbore, which can significantly reduce the overall H_(2)S concentration in the wellstream. When the working gas volume is set constant, the allocation ratio between the two layers has little effect on the H_(2)S removal. After nine cycles, the produced gas’s H_(2)S concentration can be lowered to 20 mg/m^(3). Our study recommends combining the Jia-2 and Jia-1 layers to build the Huangcaoxia underground gas storage. This plan can quickly reduce the H_(2)S concentration of the produced gas to 20 mg/m^(3), thus meeting the gas export standards as well as the HSE (Health, Safety, and Environment) requirements in the field. This study helps the engineers understand the H_(2)S removal for sulfur-containing UGS as well as provides technical guidelines for converting other multilayered sour gas fields into underground storage sites.

Modeling CO_2 miscible flooding for enhanced oil recovery

The injection of fuel-generated CO2 into oil reservoirs will lead to two benefits in both enhanced oil recovery （EOR） and the reduction in atmospheric emission of CO2. To get an insight into CO2 miscible flooding performance in oil reservoirs, a multi-compositional non-isothermal CO2 miscible flooding mathematical model is developed. The convection and diffusion of CO2-hydrocarbon mixtures in multiphase fluids in reservoirs, mass transfer between CO2 and crude, and formation damages caused by asphaltene precipitation are fully considered in the model. The governing equations are discretized in space using the integral finite difference method. The Newton-Raphson iterative technique was used to solve the nonlinear equation systems of mass and energy conservation. A numerical simulator, in which regular grids and irregular grids are optional, was developed for predicting CO2 miscible flooding processes. Two examples of one-dimensional （1D） regular and three-dimensional （3D） rectangle and polygonal grids are designed to demonstrate the functions of the simulator. Experimental data validate the developed simulator by comparison with 1D simulation results. The applications of the simulator indicate that it is feasible for predicting CO2 flooding in oil reservoirs for EOR.

SIMULATION OF EXTRA LIGHT-THIN COMPONENT DEFORMATION WITH ABNORMAL SHAPE

Based on the analyses of the structural feature and the function requirements of newstyle bottle cap, the two fundamental components, the lining washer and the outer body, are abstracted as a plate and a cylinder with thin wall respectively. For simulating the deformation of the lining washer under equiaxial pressure, the modified Lagrangian finite element analysis is applied on the 228 triangular elements. Under assembly pressure, the plastoelastic deformation of both the lining washer and the outer body are studied in terms of Tresca＇s yield criterion and the limitation of the plastic deformation is presented when the two components are assembled into one unit. For the production of this kind of bottle cover, experiments are carried out by carefully measuring the changes of the diameter of lining washer as well as that of the outer body. It is shown that results from the experiments have a good agreement with the theoretical calculation and the maximum value of the allowable pressure has successfully been used in the design of newly developed bottle cap production system.

Investigation of the influences of asphaltene deposition on oilfield development using reservoir simulation

This paper investigates the deposition of asphaltenes in the porous medium of the studied field in Russia and predicts production profiles based on uncertainty evaluation. This problem can be solved by dynamic modeling, during which production profiles are estimated in two scenarios: with and without the activation of the asphaltene option. Calculations are carried out for two development scenarios: field operation under natural depletion and water injection into the aquifer as a reservoir pressure maintenance system. A full-scale compositional reservoir simulation model of the Russian oilfield was created. Within a dynamic simulation, the asphaltene option was activated and the asphaltene behavior in oil and porous medium was tuned according to our own special laboratory experiments. The model was also matched to production historical data, and a pattern model was prepared using the full-scale simulation model. Technological and the asphaltene option parameters were used in sensitivity and an uncertainty evaluation. Furthermore, probable production profiles within a forecast period were estimated. The sensitivity analysis of the pattern model to input parameters of the asphaltene option allowed determining the following heavy-hitters on the objective function: the molar weight of dissolved asphaltenes as a function of pressure, the asphaltene dissociation rate, the asphaltene adsorption coefficient and the critical velocity of oil movement in the reservoir. Under the natural depletion scenario, our simulations show a significant decrease in reservoir pressure and the formation of drawdown cones leading to asphaltene deposition in the bottom-hole area of production wells, decreasing their productivity. Water injection generally allows us to significantly reduce the volume of asphaltene phase transitions and has a positive effect on cumulative oil production. Injecting water into aquifer can keep the formation pressure long above the pressure for asphaltene precipitation, preventing the asphaltene deposition resulted from interaction of oil and water, so this way has higher oil production.

Quasimolecular Dynamic Simulation for Bending Fracture of Laminar Composite Materials

Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of actual size solid materials. In quasimolecular dynamics, which is an attempt to bridge the gap between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to evaluate large scale material behavior. In this paper, a 2-dimensional numerical simulation using quasimolecular dynamics was performed to investigate laminar composite material fractures and crack propagation behavior in the uniform bending of laminar composite materials. It was verified that under bending deformation laminar composite materials deform quite differently from homogeneous materials

DYNAMIC MATHEMATICAL MODEL OF CHEMICAL COMPOSITION FOR MELTED IRON IN CUPOLA AND MICROCOMPUTER SIMULATION

Sequential melting theory is applied to reteal that fluctuation of chemical composition ofmelted iron in cupola is caused by the process of sequential melting. Fluctuation is incvitable andcyclc. Usting microcornputer dynamic simulation has confirmed that the fluctuation situation ofchemical composition cf melted iron is contistent with actuaa production on the whole.

Application of neural network to speed-up equilibrium calculations in compositional reservoir simulation

Compositional reservoir simulation is an important tool to model fluid flow in oil and gas reservoirs.Important investment decisions regarding oil recovery methods are based on simulation results,where hundred or even thousand of different runs are performed.In this work,a new methodology using artificial intelligence to learn the thermodynamic equilibrium is proposed.This algorithm is used to replace the classical equilibrium workflow in reservoir simulation.The new method avoids the stability test for single-phase cells in most cases and provides an accurate two-phase flash initial estimate.The classical and the new workflow are compared for a gas-oil mixing case,showing a simulation time speed-up of approximately 50%.The new method can be used in compositional reservoir simulations.

Amorphization of Ni_(61)Nb_(39) Alloy by Laser Surface Treatment

The surface of Ni_（61）Nb_（39） crystalline ingot was treated by laser surface melting with different processing parameters.A fully amorphous layer with a thickness of approximately 10μm could be produced on the top surface under optimal parameters.An amorphous-crystalline composite layer with the depth from 10 to 50μm,consisting of amorphous matrix and intermetallic phases of Ni_3 Nb and Ni_6Nb_7,could be formed.The micro-hardness（about 831HV）of the treated surface was remarkably improved by nearly 100% compared with the value of the crystalline substrate caused by the formation of the fully amorphous structure.A finite volume simulation was adopted to evaluate the temperature distribution in the laser-affected zone of Ni_（61）Nb_（39） alloys and to reveal the mechanism of glass formation in the laser-affected zone.