Sharif Digital Repository

In this thesis a smart anticorrosive pH-responsive coat was developed with layer by layer (LbL) technique in the assembly of SiO2/CTAB/PSS/HMTA/PSS/PEI/PSS. SiO2 nanoparticles were prepared from Matland Company (Iran) with average size of 24 nm. At first, the corrosion inhibition of HMTA for API 5L Grade B steel in 3.5 wt.% NaCl solution was investigated. Tafel polarization technique showed the optimum concentration of HMTA was 0.08 M with 92% corrosion inhibition efficiency as the morphology of coverage and adsorption on the steel surface was confirmed by SEM and EDS. AFM results showed the roughness of the surface decreased from 241 nm to 56 nm that is attributed to HMTA adsorption on the... 

Inappropriate performance of the air-cooled condensers in the process industry will make the flow out of the air cooler not fully condensate and its pressure is greater than the design value. This will lead to product loss and safety issues. In this study, factors affecting the performance of air cooler and various solutions to solve these problems have been identified. As a case study, the first distillation tower of the Ali Siana Petrochemical Complex, which disrupts its function in some months of the year, has been investigated. Aspen Hysys process simulation software simulates the naphtha splitter unit and the Aspen Exchangers Design & Rating software simulates the air cooled condesor... 

Scale deposition is one of the reasons of formation damage during water injection process. This phenomenon often ocuures when two incompatible waters that interact chemically and precipitate minerals, mix within the reservoir. A typical example is sea water, with high concentration of sulfate ion and formation water, with high concentrations of calcium and/or barium ions. Mixing of these waters, therefore, can cause precipitation of calcium sulfate and/or barium sulfate. This study was conducted to investigate the permeability reduction caused by deposition of calcium and barium sulfates in carbonate cores from mixing of injected sea water and formation water in two flow rates and two... 

Prevalence of Multiple Drug Resistant Tuberculosis and use of Yersinia-Pestis in bioterrorism warrants synthesis of new antimicrobial agents. Although Pyrazoline derivatives were first synthesized as antimicrobial drugs, but they also had Mono Amine Oxidase inhibitory effects. In this Quantitative Structure – Activity Relationship (QSAR) study, MAO-I activity of pyrazoline derivatives were evaluated. By applying semi-empirical quantum calculations at AM1 level, optimum 3D geometry of 32 molecules were obtained.After descriptor generation, Principal Component Analysis (PCA) was performed to fiind out 5 outliers. After omitting outliers and sorting molecules according to IC50 values, Stepwise... 

Nowadays oil and gas industry has taken the pulse of world energy. Different countries of the world are trying more and more to explore and produce this black gold. To do so these countries has gained many experiences and even gone to seas and oceans to find oil and gas. In the process, they has faced with a new phenomenon called gas hydrate. The phenomenon which was unknown and destructive at first after excessive research, today is even called as the future energy source of the world. But what we discussed in this study is hydrate as a problem in oil and gas industry. Gas hydrates are formed in favorable temperature and pressure condition (low temperature and high pressure) in the... 

At the molecular level, proteins control almost all the biochemical reactions in the cells. In order for proteins to function, they must be able to fold into their unique 3D structure. Deformation of protein structure due to some environmental phenomena such as pH, high temperature, and stress may cause unfolding of proteins and finally result in formation of protein fibrils called "amyloid". Amyloid has been found in a number of human diseases such as Alzheimer, type II diabetes, and Parkinson. Recently pyridazine has been under spotlight due to its unique chemical properties such as high dipole moment and higher solubility in biological solvents. In this study, we aim at using a... 

SHP2 has been reported as a critical non-receptor phosphatase enzyme that plays crucial roles in numerous disorders like cancer. The previous studies on this enzyme showed that inhibiting the action of the enzyme comes as a way of controlling enzyme activity. SHP099 was discovered as an Allosteric inhibitor of the enzyme with the most inhibitory effect among all of the studied compounds. In this study we aimed to design novel dipeptide-and sugar-based inhibitors for the allosteric binding site of this enzyme with in-silico studies including docking, molecular dynamic simulation, and free binding energy analysis. Our novel designed drugs possess enough binding properties, low toxicity, and... 

This project aims to design a novel structure that can inhibit the activitvation of the c-Met enzyme using amino acids and sugars building blocks. The c-Met enzyme is a receptor tyrosine kinase that plays a significant role in several biological activities such as cell proliferation, survival, and invasion. Abnormal activity of the enzyme is linked to the progression of various types of cancer, including breast, lung, liver, and stomach cancer. The proposed sugar amino acid conjugate structures is expected to increase stability amino acids and dipeptides in the physiological environment, improve membrane permeability via active transport mechanism, and reduce toxicity and side effects by... 

This project aims to design a drug to fight leukemia and some autoimmune diseases having few side effects. These drugs are composed of natural sugar and amino acid structures. Among the various treatments available, drug structures as inhibitors of enzymes involved in cancer-related cellular processes is an important treatment. Methotrexate is one of the most widely used anticancer drugs in the last half-century and treats leukemia and many autoimmune diseases such as psoriasis. It is a derivative of folic acid (vitamin B9) and one of the drugs with specific properties. It is an anti-folate whose anti-metabolic effects can help kill cancer cells. One of the problems with using this drug to... 

Cyclin-dependent kinases 2 (CDK2) are one of the important proteins in cell cycle regulation and progression. In many human cancer cells, the activity of CDK2 kinases and their related subunits are deregulated, leading to tumor formation. Therefore, inhibition of this enzyme as an attractive therapeutic target can cause cancer cell death in glioblastoma and diffuse large B-cell lymphoma. Using new pharmaceutical structures based on sugar and amino acids is a new approach due to its greater efficacy and fewer side effects than old drugs. In this research, according to the structure of Flavopiridol as one of the CDK2 inhibitors, the active site of CDK2, and the structure of ATP molecule, 50... 

Alzheimer’s disease (AD) is the most common type of dementia in the elderly. The neuropathology and treatment of AD is not precisely determined yet, but according to the pathological studies, AD is associated with presence of toxic soluble oligomers and insoluble senile plaques formed by amyloidosis of Amyloid Beta (Aβ) in neocortical region of brain. An attractive therapeutic approach to treat AD is to identify small ligands that are capable of binding to critical residues in order to inhibit or reverse Aβ amyloidosis process as source of neurotoxicity. In this area, therapeutic efforts designed various organic agents and most of them focused on the N-terminal sequence of Aβ. The aim of... 

Since the beginning of oil, gas and gas condensate production, the prediction of the formation of mineral scales in different operating conditions has been a serious challenge. Mineral scale are solid particles that are separated from the free water in the reservoir due to changes in the production conditions in terms of temperature and pressure or the fluid composition of the production fluid of reservoir, and there is a possibility of their deposing on the wall of the well column and in the production system, where The way of production from reservoirs faces serious risks. free water, which is permanently entering the pipeline, contains all kinds of salts in the structure of the fluid... 

In this study, MOF / PAN hybrid nanoparticles have been used as active anti-corrosion inhibitors for the first time. At first, UIO-66, PANI, and hybrid nanoparticles were synthesized based on different weight percentages of UIO-66. Their functional groups, crystal structure, nanoparticle morphology, porosity structure, stability and thermal performance were investigated using FT-IR, XRD, FE-SEM, BET, and TGA analyses, respectively. The type of nanoparticle structure formation was investigated by TEM images. The particle size distribution along with their surface charge was determined using DLS analysis. Inhibitory properties of nanoparticles were evaluated by TOEFL polarization method and... 

In order to protect the corrosion of steel, a self-healing epoxy nanocomposite containing modified graphite carbon nitride (g-C3N4) and ZIF-67 was made along with benzotriazole (BTA) and cerium inhibitors. To increase the efficiency and also to increase the duration of use of inhibitors, it is better to load these inhibitors on containers such as MOFs. One of the useful MOFs for this purpose is ZIF-67, which has a high specific surface area that allows the transport of inhibitors with high capacity. But these containers fail after some time, so to improve the physical properties of the coating systems, g-C3N4 was also used as a mineral material, which of course was also used as a filler.... 

QSAR studies play an important role in drug design and lead optimization by developing a mathematical relationship between the chemical structures of compounds and their biological activities.By using such an approach one could predict the activities of newly designed compounds before a decision is made whether these compounds should be really synthesized or tested. The main aim of the present work was to develop a QSAR model for predicting the inhibitory activity of acetyl CoA carboxylase (ACC)derivatives as anti-diabetic inhibitors. Since variable selection is a critical step in every QSAR study, four different algorithms, based on Monte Carlo cross-validation techniques, were... 

In this research, it has been tried to use alumina and magnesia nanoparticles to hydroxyapatite nano powder, a three-component coating, with corrosion resistance, adhesion and desirable biocompatibility on the 316 stainless steel substrate, by electrophoretic method. It should be applied at 3 voltages of 10, 30 and 50 volts and for 3 minutes. TEA was used as a dispersing agent and ethanol as a solvent to prepare the suspension. Alumina nano powder was added to nanohydroxyapat in two amounts of 10 and 20% by weight and 20% was optimized as the amount, and magnesia nano powder was added to the composition in three amounts of 1, 3 and 5% by weight, which was 3% by weight of the results Was... 

In this study, metal-organic frameworks (MOFs) UiO-66 and NH2-UiO-66 were prepared and loaded with 2-mercaptobenzothiazole as corrosion inhibitor .Epoxy coatings containing inhibitor loaded nanoparticles were applied on mild steel to corrosion protection in 3.5 wt.% NaCl solution. Fourier transform infrared spectroscopy (FTIR) was used to confirm Inhibitor loading. In order to estimate the loading amount of corrosion inhibitor, thermogravimetric analysis was investigated. FE-SEM images demonstrated nanoparticle dispersibility in epoxy matrix.The results of electrochemical impedance spectroscopy (EIS) alalysis showed improvement of the corrosion resistance of the coatings containing... 

In recent years, nanodiamond (ND) has been used as reinforcement in polymeric nanocomposites in order to improve mechanical properties, thermal conductivity, etc. The surface of nanodiamond has several functional groups which make it appropriate adsorbent. In this study, nanodiamond was modified with dodecylamine corrosion inhibitor and was utilized (1wt %) in epoxy based nanocomposite. Fourier transform infrared spectroscopy (FTIR) analysis was used to confirm the surface modification of Nanodiamond. In order to estimate the loading amount of corrosion inhibitor, thermogravimetric analysis was investigated. FE-SEM analysis demonstrated nanoparticle dispersibility in epoxy matrix. Regarding... 

In this study, the effect of green coffee extract powder, as a green corrosion inhibitor of steel in a concrete simulation environment was investigated. In this study, the green coffee extract was obtained by the Maceration method and its performance was investigated by weight loss method, electrochemical methods including Polarization, Electrochemical Impedance Spectroscopy. Scanning Electron Microscopy images were also used to visualize the corroded areas. The results of the polarization test showed that 450 mg/lit of coffee extract powder at 25 °C has the corrosion inhibiting efficiency of about 82% and the corrosion rate of the bare sample reduced from 6 to 1.16 mpy. The dosage of 550... 

The present work focuses on the sustainable development of an intelligent self-healing anticorrosion coating using nanocontainers based on the aluminium oxide nanostructure-pomegranate peel extract-Ce3+ (Ce-PPE@Cat). The Ce-PPE@Cat nanopigment was introduced into the epoxy film (Ep) to achieve a smart barrier/ self-healing anti-corrosive property. To this end, a couple of characterization tests, including FT-IR, TGA, and, BET have been carried out to investigate the Ce-PPE@Cat nanopigment structure/composition. The effectiveness of the anti-corrosion performance of the established coatings was confirmed by EIS, FE-SEM, and accelerated salt spray test. Furthermore, EIS studies revealed that...