Chemical Engineering Commons^™

Molecular Dynamics Simulation Of Polymer Nanocomposites In Extreme Environments, Farzin Rahmani

Electronic Theses and Dissertations

In this dissertation, lower length scale phenomena associated with the responses of hybrid materials to harsh and extreme environments were studied. The goal of this research was to reveal the underlying mechanisms of damage mitigation in these materials and the role that interface, and relevant material component interactions play in the overall material response. First, the thermal decomposition behavior of a technologically important material system, i.e., pristine graphene (PG) and graphene oxide (GO) reinforced poly(ethylene oxide) (PEO), was investigated using a reactive molecular dynamics simulation methodology. The simulations were performed in both non-isothermal (dynamic gravimetric) and isothermal modes of decomposition. …

Process Simulation And Experimental Investigation Of Biofuel Production In A High Rate Anaerobic Digestion Process, Haider Al-Rubaye

Doctoral Dissertations

"The non-hazardous waste management hierarchy of the US EPA calls for “Reduce, Reuse, and Recycle” (or the three R’s) of wastes. The anaerobic digestion process is one of the most important methods that used to treat the wastes and at the same time generate energy out of it. The anaerobic digestion process generates a mixture of methane and carbon dioxide gases which is known as biogas.

The biogas composition is about 50-70% methane and 10-30% of carbon dioxide and trace amount of other gases like hydrogen and hydrogen sulfide. This biogas can be used in power generation, heating systems and …

Geomechanical Characterizations And Correlations To Reduce Uncertainties Of Carbonate Reservoir Analysis, Farqad Hadi

Doctoral Dissertations

"Although carbonate reservoirs hold a wealth of hydrocarbon, they are among the most difficult types of reservoirs to be characterized. Carbonate reservoirs by nature have complex depositional environments and diagenetic processes in which brittle, ductile, fractured rocks, and vugular pores may all exist within small interval. This huge variance in the rock mechanical properties can cause challenges in the reservoir's development, especially in applications related to geomechanics.

The main objective of this research is to geomechanically characterize and correlate the carbonate mechanical properties with their petrophysical properties. A comprehensive review for the geomechanical-petrophysical properties of carbonates was conducted from previous …

Computational Design And Numerical Analyses Of Thermal-Hydraulics In A Pwr-Type Small Modular Nuclear Reactor, Vivek Murlidhar Rao

Doctoral Dissertations

"This dissertation focuses on computational design of a PWR-type small modular nuclear reactor (SMR), and analysis of coolant thermal-hydraulics during steady-state operation. Physical design of the SMR is based on the existing AP-1000 and Small Modular Reactor designs by Westinghouse Nuclear.

The first paper discusses a two-stage simulation of turbulent flow in the lower plenum of the RPV. In the first stage, four time-dependent Reynolds-Averaged Navier-Stokes (RANS) based turbulence models were used to simulate turbulent flow, compare predictions and identify an appropriate turbulence model. In the second stage, the selected turbulence model was once again used to simulate flow on …

Limiting Key Drilling Parameters To Control Mud Losses In Basra's Oil Fields, Iraq, Abo Taleb Tuama Al-Hameedi

Doctoral Dissertations

"Wells in Basra's oil fields are highly susceptible to lost circulation problems when drilling through the Dammam, Hartha, and Shuaiba formations. Drilling engineers are challenged to select the optimum value for key drilling parameters such as ECD, Yp, MW, WOB, ROP, and RPM to mitigate mud losses in these formations. Many of these drilling parameters are inter-related and the overall impact of changing key parameters require extensive drilling experience and study. A multi-regression analysis was performed on mud loss event data for more than 300 wells drilled in Basra's oil fields. From this analysis, a model was developed to predict …

Hydrodynamics Related Performance Evaluation Of Upflow Moving Bed Hydrotreater Reactor (Mbr) Using Developed Experimental Methods And Cfd Simulation, Vineet Alexander

Doctoral Dissertations

"Upflow Moving Bed Hydrotreater (MBR) reactor is used for hydrotreating resid crude oil. It is a two-phase upflow reactor having a catalyst bed with conical bottom, and plena. At industrial conditions the reactor is not performing at its best and encountering issues such as hot spots, catalyst agglomeration inside the catalyst bed leading to frequent shutdown of the reactor. The root cause of these problems are linked to the improper hydrodynamics inside the catalyst bed. To investigate this, the industrial scale MBR is scaled down to a pilot scale and indicative and key hydrodynamic parameters are investigated using developed experimental …

Engineering Polymeric Hollow Fiber Membrane Reactors For Sustainable Chemical Transformation Reactions, Yingxin He

Doctoral Dissertations

“Over the past decade, laboratory-scale continuous-flow processes have witnessed explosive developments and have attracted a great deal of interest with respect to the significance of the economic and environmentally-sustainable production of pharmaceuticals, fine chemicals, and agrochemicals, as well as upgrading of biomass feedstocks. Immobilization of organocatalysts and metal nanoparticles on continuous-flow microreactors offers an efficient catalytic system that exploits and enhances the advantages of both nanocatalysis and flow chemistry, the so-called flow nanocatalysis approach. Various approaches have been developed for the development of continuous-flow reactions including immobilization and subsequent anchoring of organocatalysts and metal nanoparticles within microfluidic reactors. However, many …

Recycling Effect In Expanded Granular Sludge Bed Reactor And Implementation Of Six Sigma In A Methane Generation Process, Manohar Manchenahalli Shivashankaraiah

Masters Theses

"Brewery industries are the largest consumers of water among several production industries. Despite consuming these huge amounts of water and electricity, they generate by-products that are harmful to the environment. These by-products contain organic, inorganic, and solid wastes with high chemical oxygen demand (COD) strength. The anaerobic digestion (AD) process plays an important role in treating this wastewater. This study investigates the design and development of an expanded granular sludge bed reactor (EGSB) effluent recirculation, which can achieve high COD removal efficiency of the wastewater and enhance the efficiency of generating biogas with high yields and increases in the concentration …

The Role Of Flexural Slip In The Development Of Chevron Folds, Yuxing Wu

Masters Theses

"Chevron folds are characterized by straight limbs and narrow hinge zones. One of the conceptual models to initiate and develop chevron folds involves flexural slip during folding. While some kinematical models show the necessity for slip to initiate during chevron folding, recent numerical modeling studies of visco-elastic effective single layer buckle folding have shown that flexural slip does not result in chevron folds. In this study, several 2D finite element analysis models are run, distinguished by 1) geometry of the initial perturbation (sinusoidal and white noise), 2) varying thewavelength of the initial perturbation (10%, 50%, and 100% of the dominant …

New Nanoparticle Water-Based Drilling Fluid Formulation With Enhanced Thermal Stability And Inhibition Capabilities In The Woodford Shale, Jose Aramendiz Pacheco

Masters Theses

"Drilling fluid design for unconventional reservoirs aims at preventing formation instability problems associated with fluid invasion, shale swelling, and cuttings dispersion. Although oil-based mud (OBM) can be used to achieve these goals, environmental and economic concerns limit its application. This experimental study evaluated the potential use of nanoparticles (NP) to improve water-based mud (WBM) inhibition capabilities and its ability to enhance the overall drilling fluid thermal stability while providing a cleaner technology to the industry.

Characterization of Woodford shale was completed with X-ray diffraction, cation exchange capacity, and scanning electron microscopy, silica, and graphene NP were characterized with aqueous stability …

Investigation Of Proppant Static Settling Velocity In Hydraulic Fractures Using Viscoelastic Linear Gel, Vismay Manishbhai Shah

Masters Theses

"Few studies have quantified proppant transport in static conditions using actual proppant and validated previously established correlation. The objective of this study is to investigate the rheological properties of the linear gel, and determine the effect of size, shape and specific gravity of the proppant, fracture walls and rheological properties of the fluid on the proppant settling velocity in static condition and validate the previously established correlation.

Shear viscosity and dynamic frequency sweep tests were performed to investigate the viscous and viscoelastic behaviour of the HPG linear gel with five different concentrations. Proppant settling experiments were conducted with different proppant …

Hydraulic Fracture Design Optimization For Nubian Sandstone Formation In Libya, Housameddin Mohamed Sherif

Masters Theses

There is growing interest in developing unconventional oil and gas reserves in Libya, such as the tight portions of the Nubian sandstone.

Well-X7 is a development well drilled to a TD of 13,005' penetrating the Upper Nubain Sandstone (UNSS) at 12,122'-12,207' and the Lower Nubain Sandstone (LNSS) at 12,524'-12,880' KB. Based on open hole logs, the UNSS has 71 ft of net pay and the LNSS was found to have 295 ft of net pay. Openhole logs also showed low permeabilities of 2.5 and 3 md for the UNSS and LNSS, respectively. The well was initially perforated in both zones …

Conical Folds -- An Artifact Of Using Simple Geometric Shapes To Describe A Complex Geologic Structure, Avery Joseph Welker

Masters Theses

"Accurate representation of the 3D shapes of natural folds is essential to characterization of the dynamic models for fold formation. Geometrical analysis of folds commonly relies upon analyzing patterns defined by the variation in the orientation of poles to planar surfaces deformed by a shortening event when plotted using graphical calculators (e.g., stereogram, polar tangent diagrams) to interpret the shape of folds. Stereograms for which orientation data define small circles are classified as non-cylindrical regular folds and are interpreted as "conical folds," where the shape of the fold is represented by a cone that terminates at a point. Utilizing similar …

Ceria Nanostructured Catalysts For Conversion Of Methanol And Carbon Dioxide To Dimethyl Carbonate, Jawad Hassan A Al Drwish

Masters Theses

"In this study, three different shapes of ceria (CeO₂) nanostructures (e.g., nanooctahedra, nanocubes and nanorods) were synthesized via the hydrothermal method and screened for carbonylation reaction. Of these three shapes of nanostructures, the nanorod was doped with metals such as Ca, Ni, Cu, and Co by wet impregnation method. All materials were characterized by XRD, NH₃/CO₂-TPD, XRF, FTIR and N₂ physorption to determine the crystal size and phases, acid-base properties, metal loading, and surface properties. The obtained materials were employed as catalysts for the activation of Carbon Dioxide (CO₂) and methanol …

Rheology, Morphology And Electronic Properties Of Hybrid Copper Organic Decompose Conductive Ink, Chaiwat Klaewwigkij

Chulalongkorn University Theses and Dissertations (Chula ETD)

Hybrid Metal-Organic Decomposition (HMOD) inks containing alkanol amines copper complex solution with fine copper particles show high potential for flexible printed electronics application. Conductive patterns are fabricated from HMOD inks by screen printing onto a polyimide substrate. This work studies the effects of co-solvent, copper particles loading, and viscosity of the inks on properties of the conductive patterns obtained. Firstly, the effects of co-solvent related to the stability of the HMOD inks and the impact of preparation time related to the crack of the conductive pattern are examined. The HMOD inks are prepared from copper formate (CuF), and alkanol amines …

Strong Stability Of A Class Of Difference Equations Of Continuous Time And Structured Singular Value Problem, Qian Ma, Keqin Gu, Narges Choubedar

SIUE Faculty Research, Scholarship, and Creative Activity

This article studies the strong stability of scalar difference equations of continuous time in which the delays are sums of a number of independent parameters tau_i, i = 1, 2, . . . ,K. The characteristic quasipolynomial of such an equation is a multilinear function of exp(-tau_i s). It is known that the characteristic quasipolynomial of any difference equation set in the form of one-delayper- scalar-channel (ODPSC) model is also in such a multilinear form. However, it is shown in this article that some multilinear forms of quasipolynomials are not characteristic quasipolynomials of any ODPSC difference equation set. The equivalence …

Strong Stability Of A Class Of Difference Equations Of Continuous Time And Structured Singular Value Problem, Qian Ma, Keqin Gu, Narges Choubedar

SIUE Faculty Research, Scholarship, and Creative Activity

This article studies the strong stability of scalar difference equations of continuous time in which the delays are sums of a number of independent parameters τi, i = 1, 2, . . . , K. The characteristic quasipolynomial of such an equation is a multilinear function of e−τis. It is known that the characteristic quasipolynomial of any difference equation set in the form of one-delay-per-scalar-channel (ODPSC) model is also in such a multilinear form. However, it is shown in this article that some multilinear forms of quasipolynomials are not characteristic quasipolynomials of any ODPSC difference equation set. The equivalence between …

Analyzing The Spectral Energy Cascade In Turbulent Channel Flow, João Rodrigo Andrade, Ramon Silva Martins, Gilmar Mompean, Laurent Thais, Thomas B. Gatski

CCPO Publications

An analysis of the spectral turbulent kinetic energy budget in a fully developed turbulent plane channel flow is performed. Direct numerical simulation data are evaluated at friction Reynolds numbers Re_τ of 180 and 1000. The analysis is focused on the influence of the Reynolds number on the spectral cascade of energy and the corresponding energy cascade in physical space in the presence of inhomogeneity and anisotropy. The turbulent kinetic energy distribution is compared for both Reynolds numbers, and the relevant characteristics of the energy transfer process in a wall-bounded turbulent flow are described. Differences in energy cascade are noted …

Single-Site Catalyst Promoters Accelerate Metal- Catalyzed Nitroarene Hydrogenation, Liang Wang, Erjia Guan, Jian Zhang, Junhao Yang, Yihan Zhu, Yu Han, Ming Yang, Cheng Cen, Gang Fu, Bruce C. Gates, Feng-Shou Xiao

Faculty & Staff Scholarship

Atomically dispersed supported metal catalysts are drawing wide attention because of the opportunities they offer for new catalytic properties combined with efficient use of the metals. We extend this class of materials to catalysts that incorporate atomically dispersed metal atoms as promoters. The catalysts are used for the challenging nitroarene hydro- genation and found to have both high activity and selectivity. The promoters are single-site Sn on TiO2 supports that incorporate metal nanoparticle catalysts. Represented as M/Sn- TiO2 (M = Au, Ru, Pt, Ni), these catalysts decidedly outperform the unpromoted supported metals, even for hydrogenation of nitroarenes substituted with various …

Understanding Inhibition Of A Biodesulfurization Enzyme To Improve Sulfur Removal From Petroleum, Yue Yu

Theses and Dissertations--Chemical and Materials Engineering

The biodesulfurization 4S-pathway is a promising complementary enzymatic approach to remove sulfur from recalcitrant thiophenic derivatives in petroleum products that remain from conventional hydrodesulfurization method without diminishing the calorific value of oil. The final step of this pathway involves the carbon-sulfur bond cleavage from HBPS, and the production of the final products 2-hydroxybiphenyl (HBP) and sulfite, has been recognized as the rate-limiting step, partially as a result of product inhibition. However, the mechanisms and factors responsible for product inhibition in the last step have not been fully understood. In this work, we proposed a computational investigation using molecular dynamic simulations …