Aminic nitrogen- bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic and alkaline media: A combined experimental and DFT studies
Loutfy H. Madkour 1,*, S. K. Elroby2
Inhibitive properties, thermodynamic, kinetics and quantumAl Baha University
Inhibitive properties, thermodynamic, kinetics and quantum
chemical calculations of polydentate Schiff base compounds
as corrosion inhibitors for iron in acidic and alkaline media
Inhibition, kinetic and thermodynamic effects of new Azo derivatives on iron ...Al Baha University
This investigation is designed to apply an advanced kinetic-thermodynamic model on the experimental data obtained from acidic and alkaline corrosion of iron using mono- and bis-azo dyes as corrosion inhibitors. The inhibition properties of the tested azo dyes on corrosion of iron in HNO3 and NaOH media were analyzed by gravimetric, thermometric and polarization measurements. The three studied methods gave consistent results. Polarization study showed that all the inhibitors are mixed type in acidic, act mainly as cathodic in alkaline solution. The synthesized azo dye derivatives exhibit good inhibition properties, obeys the Frumkin adsorption isotherm. The large values of the change in the standard free energy of adsorption (∆Goads), equilibrium constant (Kads) and binding constant (Kb) revealed that the reactions proceed spontaneously and result in highly efficient physisorption mechanism and stronger electrical interaction between the double layer existing at the phase boundary and the adsorbing molecules. The inhibition efficiency depends on the number of adsorption oxygen sites (OH and OMe groups), their charge density and π-electron clouds. The inhibition efficiency evaluated via theoretical methods was well accorded with reported experimental ones, following the same order as: -naphthyl- ligand > -naphthyl>p-anisdine>p-toluidine >o-toluidine >m-toluidine derivative. This research might provide a theoretical inhibition performance evaluation approach for homologous inhibitors.
Inhibitive properties, thermodynamic, kinetics and quantumAl Baha University
Inhibitive properties, thermodynamic, kinetics and quantum
chemical calculations of polydentate Schiff base compounds
as corrosion inhibitors for iron in acidic and alkaline media
Inhibition, kinetic and thermodynamic effects of new Azo derivatives on iron ...Al Baha University
This investigation is designed to apply an advanced kinetic-thermodynamic model on the experimental data obtained from acidic and alkaline corrosion of iron using mono- and bis-azo dyes as corrosion inhibitors. The inhibition properties of the tested azo dyes on corrosion of iron in HNO3 and NaOH media were analyzed by gravimetric, thermometric and polarization measurements. The three studied methods gave consistent results. Polarization study showed that all the inhibitors are mixed type in acidic, act mainly as cathodic in alkaline solution. The synthesized azo dye derivatives exhibit good inhibition properties, obeys the Frumkin adsorption isotherm. The large values of the change in the standard free energy of adsorption (∆Goads), equilibrium constant (Kads) and binding constant (Kb) revealed that the reactions proceed spontaneously and result in highly efficient physisorption mechanism and stronger electrical interaction between the double layer existing at the phase boundary and the adsorbing molecules. The inhibition efficiency depends on the number of adsorption oxygen sites (OH and OMe groups), their charge density and π-electron clouds. The inhibition efficiency evaluated via theoretical methods was well accorded with reported experimental ones, following the same order as: -naphthyl- ligand > -naphthyl>p-anisdine>p-toluidine >o-toluidine >m-toluidine derivative. This research might provide a theoretical inhibition performance evaluation approach for homologous inhibitors.
Hydrogen bonding and molecular design (BrazMedChem 2010)Peter Kenny
These are the slides that I used at BrazMedChem 2010 in Ouro Preto and it is essentially the same presentation that I'd done a few weeks earlier at EuroQSAR.
This funding round is geared towards the launch of our first product MiRTLE. MiRTLE can detect weapons, even 3D printed guns and bombs hidden by the person carrying them.
Currently there is no other way of detecting hidden standard guns from a distance, LET ALONE 3D printed guns, which (given how quick, easy and cheap they are to make) are increasingly becoming a major global security concern (just put "3D printed guns" into Google search!)
MiRTLE is already developed and has undergone successful operational trials with the UK's Home Office, Scotland Yard and the US Army. The product will enter service during the latter part of 2014, with widespread adoption over the next two to three years. RPS is also rolling out its IPR in a suite of additional products for the security & defence market, for which our first PO has already been secured.
RPS is supported by a world class team of engineers and there is no other business in the world that has the knowledge, IP and capability to deliver these extraordinary products for the detection of concealed threats.
Peter Martin – How to Double Your Internet Closing Ratio in 90 DaysSean Bradley
In this 45-minute presentation, Peter “webdoc” Martin will go over the important processes for increasing sales, from handling internet leads, to successfully delivering email marketing campaigns and engagement of customers. He will introduce newly developed tactics to avoiding the feared spam filter so you can increase engagement with customers. Martin also instructs you on creating personalized emails that ensure customer engagement and increased traffic to your site. He will go into detail on the key processes every dealership needs to implement to ensure the relationship of trust is established with the customer as soon as they walk in the door. Viewing this presentation will instantly improve the quality of your entire sales process and increase
your sales in 90 days or less.
This presentation is the first in a series of monthly Social Media Training titled Third Tech Tuesday. This month's training is on 10 Uses of Facebook for Business. The presentation is packed with resources.
Hydrogen bonding and molecular design (BrazMedChem 2010)Peter Kenny
These are the slides that I used at BrazMedChem 2010 in Ouro Preto and it is essentially the same presentation that I'd done a few weeks earlier at EuroQSAR.
This funding round is geared towards the launch of our first product MiRTLE. MiRTLE can detect weapons, even 3D printed guns and bombs hidden by the person carrying them.
Currently there is no other way of detecting hidden standard guns from a distance, LET ALONE 3D printed guns, which (given how quick, easy and cheap they are to make) are increasingly becoming a major global security concern (just put "3D printed guns" into Google search!)
MiRTLE is already developed and has undergone successful operational trials with the UK's Home Office, Scotland Yard and the US Army. The product will enter service during the latter part of 2014, with widespread adoption over the next two to three years. RPS is also rolling out its IPR in a suite of additional products for the security & defence market, for which our first PO has already been secured.
RPS is supported by a world class team of engineers and there is no other business in the world that has the knowledge, IP and capability to deliver these extraordinary products for the detection of concealed threats.
Peter Martin – How to Double Your Internet Closing Ratio in 90 DaysSean Bradley
In this 45-minute presentation, Peter “webdoc” Martin will go over the important processes for increasing sales, from handling internet leads, to successfully delivering email marketing campaigns and engagement of customers. He will introduce newly developed tactics to avoiding the feared spam filter so you can increase engagement with customers. Martin also instructs you on creating personalized emails that ensure customer engagement and increased traffic to your site. He will go into detail on the key processes every dealership needs to implement to ensure the relationship of trust is established with the customer as soon as they walk in the door. Viewing this presentation will instantly improve the quality of your entire sales process and increase
your sales in 90 days or less.
This presentation is the first in a series of monthly Social Media Training titled Third Tech Tuesday. This month's training is on 10 Uses of Facebook for Business. The presentation is packed with resources.
SEMICONDUCTIVITY BEHAVIOUR OF EGYPTIAN NATURAL SINTERED OREAl Baha University
Journal of the University of Chemical Technology and Metallurgy, 45, 3, 2010, 335-346
SEMICONDUCTIVITY BEHAVIOUR OF EGYPTIAN NATURAL SINTERED ORE
FOR THERMOTECHNOLOGICAL APPLICATIONS
Correlation between corrosion inhibitive effect and quantum molecular structu...Al Baha University
Correlation between corrosion inhibitive effect and quantum molecular structure of Schiff bases for iron in acidic and alkaline media
Quantum chemical calculations using the density functional theory (DFT) have been applied to the five kinds of polydentate Schiff base compounds (PSCs), act as inhibitors for iron in aerated 2.0 M HNO3 and 2.0 M NaOH media. The structural parameters, such as the frontier molecular orbital energy HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), energy gap ΔE (ELUMO - EHOMO), the charge distribution, the absolute electronegativity (χ), the fraction of electrons transfer (ΔN) from inhibitors to iron, the dipole moment (μ), the global hardness (η) and the total energy (Etotal) were also calculated and correlated with their inhibition efficiencies (%IE). The inhibition effects of (PSCs) may be explained in terms of electronic properties. The results showed that the (%IE) of PSCs increased with the increase in EHOMO and decrease in ELUMO - EHOMO. The inhibitor molecules were first adsorbed on the iron surface and blocking the reaction sites available for corrosive attack; and the areas containing N and O atoms are most possible sites for bonding by donating electrons to the iron surface through interaction with π-electrons of the aromatic rings, and the azo methine group. Also, the adsorbed Schiff base molecules interact with iron ions in the corrosive media leading to neutral and cationic iron-Schiff base complexes. Adsorption process is spontaneous, exothermic and obeyed Temkin isotherm and regarded as physical as chemical mechanism. The polarization studied indicated that the inhibitors act as a mixed type inhibitor in HNO3; cause only inhibition of the cathode process in NaOH, and the magnitude of the displacement of the Tafel plot is proportional to its concentration. Models for the inhibition corrosion behaviour were developed based upon statistical analyses of the experimental data. Some thermodynamic and kinetic parameters (Kads, ΔGads) were estimated. Both experimental and quantum theoretical calculations are in excellent agreement. The inhibition efficiency increase in the order of: PSC_1 > PSC_2 > PSC_3 > PSC_4>PSC_5. Thus, DFT study gave further insight into the mechanism of inhibition action of PSCs. This research might provide a theoretical inhibition performance evaluation approach for homologous inhibitors.
In the present study, to predict corrosion inhibition performances of 2-amino-4-(4-chlorophenyl)-thiazole
(Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2-aminothiazole-4-yl)-phenol (Inh3), 5,5′-(ethane-1,
2-diyldisulfanediyl) bis-(1,3,4-thiadiazole-2-amine) (Inh4), 5,5′-(propane-1,3-diyldisulfanediyl) bis-(1,3,4-
thiadiazole-2-amine) (Inh5) against corrosion of Fe metal, density functional theory (DFT) calculations and molecular
dynamics simulations approach were performed on these mentioned molecules. Firstly, quantum chemical
parameters such as the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular
orbital energy (ELUMO), the energy gap between ELUMO and EHOMO (ΔE), chemical hardness, softness, electronegativity,
proton affinity, global electrophilicity, global nucleophilicity and total energy (sumof electronic and zeropoint
energies) were calculated and discussed with the help of HF/SDD, HF/6-311G, HF/6-31++G, B3LYP/SDD,
B3LYP/6-311G and B3LYP/6-31++Gmethods. Then, we calculated binding energies on Fe(110) surface of aforementioned
thiazole and thiadiazole derivatives to investigate the strength of the interactions between metal surface
and these molecules. The theoretical data obtained are in good agreement with the experimental inhibition
efficiency results earlier reported.
Professor of Physical Chemistry, Saudi Arabia ORCID 0000-0002-310...Al Baha University
Professor LOUTFY HAMID MADKOUR Scopus Author Identifier: 6701732721 Professor of Physical Chemistry, Saudi Arabia ORCID 0000-0002-3101-8356 Prof. LOUTFY HAMID MADKOUR Professor of Physical Chemistry and Electro analytical Chemistry. Scopus Author Identifier: 6701732721 E-mail: Loutfy_madkour@yahoo.com Mobile: 002/01008808079 (Egypt). Mobile: 00966/532598878 (Saudi Arabia). Prof. LOUTFY H. MADKOUR graduated as B. Sc. Chem. in 1972 at Cairo University and as M.Sc. Electrometallurgy at Menia University in 1979. In 1982 He obtained his Ph.D.in Physical and Electro analytical chemistry at Tanta University. Prof. Dr. MADKOUR, s special research interests are: Physical chemistry, Electrochemistry, Corrosion, Electrometallurgy, Electro analytical chemistry, Analytical chemistry, Polarography, Electrolytic extraction of heavy metals from natural ores and deposits, electrochemical thermodynamics, and Environmental chemistry. Prof. MADKOUR is serving in different positions in Egypt, Republic of Yemen, Kuwait and Kingdom of Saudi Arabia. Prof. LOUTFY. H. MADKOUR joined now again from 24 Oct. 2012 as Professor for Physical and Electro analytical Chemistry. at Chemistry Department, Faculty of Science and Arts, Baljarashi, Al-Baha University P.O. Box 1988, Al-Baha, Kingdom of Saudi Arabia (KSA) till now
Professor LOUTFY HAMID MADKOUR Scopus Author Identifier: 6701732721 Professor of Physical Chemistry, Saudi Arabia ORCID 0000-0002-3101-8356 Prof. LOUTFY HAMID MADKOUR Professor of Physical Chemistry and Electro analytical Chemistry. Scopus Author Identifier: 6701732721 E-mail: Loutfy_madkour@yahoo.com Mobile: 002/01008808079 (Egypt). Mobile: 00966/532598878 (Saudi Arabia). Prof. LOUTFY H. MADKOUR graduated as B. Sc. Chem. in 1972 at Cairo University and as M.Sc. Electrometallurgy at Menia University in 1979. In 1982 He obtained his Ph.D.in Physical and Electro analytical chemistry at Tanta University. Prof. Dr. MADKOUR, s special research interests are: Physical chemistry, Electrochemistry, Corrosion, Electrometallurgy, Electro analytical chemistry, Analytical chemistry, Polarography, Electrolytic extraction of heavy metals from natural ores and deposits, electrochemical thermodynamics, and Environmental chemistry. Prof. MADKOUR is serving in different positions in Egypt, Republic of Yemen, Kuwait and Kingdom of Saudi Arabia. Prof. LOUTFY. H. MADKOUR joined now again from 24 Oct. 2012 as Professor for Physical and Electro analytical Chemistry. at Chemistry Department, Faculty of Science and Arts, Baljarashi, Al-Baha University P.O. Box 1988, Al-Baha, Kingdom of Saudi Arabia (KSA) till now. Biography Updated on 16 March 2015 Scholarly.
Inhibitive properties, thermodynamic, kinetics and quantum
chemical calculations of polydentate Schiff base compounds
as corrosion inhibitors for iron in acidic and alkaline media
INHIBITION EFFECT OF SCHIFF BASE COMPOUNDS ON THE CORROSION OF IRON IN NITRIC ACID AND SODIUM HYDROXIDE SOLUTIONS
Loutfy H. Madkour* and U.A. Zinhome**
it is most important for the preparation of metal organic frame work, which can give the researchers a new direction in their research and simple, logical, supportive knowledge easy and clear wording that is concise, advance material is present, avoid from extra things
Influence of the alkyl chain length of alkyltriazoles on the corrosion inhibi...Al Baha University
Abstract. Steel is an important material and has been widely used in today's industrial production. Using organic
corrosion inhibitors is an effective means to prevent steel from corrosion. Generally, the molecular structures of
inhibitors can have a major impact on their corrosion inhibition efficiency. In this work, the influence of alkyl chain
length of three alkyltriazoles on the corrosion inhibition of iron has been investigated by density functional based tight
binding (DFTB) approach. Several typical descriptors such as frontier molecular orbital, adsorption energy, density of
states have been discussed in detail. Our findings will contribute to the understanding of the inhibition mechanism and
the designing of novel corrosion inhibitors.
A new technique to measure oxygen reduction kinetics underneath coatings using hydrogen permeation from the back side. Huge step towards characterising buried interface reactivity.
Slide 1: Title Slide
Extrachromosomal Inheritance
Slide 2: Introduction to Extrachromosomal Inheritance
Definition: Extrachromosomal inheritance refers to the transmission of genetic material that is not found within the nucleus.
Key Components: Involves genes located in mitochondria, chloroplasts, and plasmids.
Slide 3: Mitochondrial Inheritance
Mitochondria: Organelles responsible for energy production.
Mitochondrial DNA (mtDNA): Circular DNA molecule found in mitochondria.
Inheritance Pattern: Maternally inherited, meaning it is passed from mothers to all their offspring.
Diseases: Examples include Leber’s hereditary optic neuropathy (LHON) and mitochondrial myopathy.
Slide 4: Chloroplast Inheritance
Chloroplasts: Organelles responsible for photosynthesis in plants.
Chloroplast DNA (cpDNA): Circular DNA molecule found in chloroplasts.
Inheritance Pattern: Often maternally inherited in most plants, but can vary in some species.
Examples: Variegation in plants, where leaf color patterns are determined by chloroplast DNA.
Slide 5: Plasmid Inheritance
Plasmids: Small, circular DNA molecules found in bacteria and some eukaryotes.
Features: Can carry antibiotic resistance genes and can be transferred between cells through processes like conjugation.
Significance: Important in biotechnology for gene cloning and genetic engineering.
Slide 6: Mechanisms of Extrachromosomal Inheritance
Non-Mendelian Patterns: Do not follow Mendel’s laws of inheritance.
Cytoplasmic Segregation: During cell division, organelles like mitochondria and chloroplasts are randomly distributed to daughter cells.
Heteroplasmy: Presence of more than one type of organellar genome within a cell, leading to variation in expression.
Slide 7: Examples of Extrachromosomal Inheritance
Four O’clock Plant (Mirabilis jalapa): Shows variegated leaves due to different cpDNA in leaf cells.
Petite Mutants in Yeast: Result from mutations in mitochondrial DNA affecting respiration.
Slide 8: Importance of Extrachromosomal Inheritance
Evolution: Provides insight into the evolution of eukaryotic cells.
Medicine: Understanding mitochondrial inheritance helps in diagnosing and treating mitochondrial diseases.
Agriculture: Chloroplast inheritance can be used in plant breeding and genetic modification.
Slide 9: Recent Research and Advances
Gene Editing: Techniques like CRISPR-Cas9 are being used to edit mitochondrial and chloroplast DNA.
Therapies: Development of mitochondrial replacement therapy (MRT) for preventing mitochondrial diseases.
Slide 10: Conclusion
Summary: Extrachromosomal inheritance involves the transmission of genetic material outside the nucleus and plays a crucial role in genetics, medicine, and biotechnology.
Future Directions: Continued research and technological advancements hold promise for new treatments and applications.
Slide 11: Questions and Discussion
Invite Audience: Open the floor for any questions or further discussion on the topic.
A brief information about the SCOP protein database used in bioinformatics.
The Structural Classification of Proteins (SCOP) database is a comprehensive and authoritative resource for the structural and evolutionary relationships of proteins. It provides a detailed and curated classification of protein structures, grouping them into families, superfamilies, and folds based on their structural and sequence similarities.
The increased availability of biomedical data, particularly in the public domain, offers the opportunity to better understand human health and to develop effective therapeutics for a wide range of unmet medical needs. However, data scientists remain stymied by the fact that data remain hard to find and to productively reuse because data and their metadata i) are wholly inaccessible, ii) are in non-standard or incompatible representations, iii) do not conform to community standards, and iv) have unclear or highly restricted terms and conditions that preclude legitimate reuse. These limitations require a rethink on data can be made machine and AI-ready - the key motivation behind the FAIR Guiding Principles. Concurrently, while recent efforts have explored the use of deep learning to fuse disparate data into predictive models for a wide range of biomedical applications, these models often fail even when the correct answer is already known, and fail to explain individual predictions in terms that data scientists can appreciate. These limitations suggest that new methods to produce practical artificial intelligence are still needed.
In this talk, I will discuss our work in (1) building an integrative knowledge infrastructure to prepare FAIR and "AI-ready" data and services along with (2) neurosymbolic AI methods to improve the quality of predictions and to generate plausible explanations. Attention is given to standards, platforms, and methods to wrangle knowledge into simple, but effective semantic and latent representations, and to make these available into standards-compliant and discoverable interfaces that can be used in model building, validation, and explanation. Our work, and those of others in the field, creates a baseline for building trustworthy and easy to deploy AI models in biomedicine.
Bio
Dr. Michel Dumontier is the Distinguished Professor of Data Science at Maastricht University, founder and executive director of the Institute of Data Science, and co-founder of the FAIR (Findable, Accessible, Interoperable and Reusable) data principles. His research explores socio-technological approaches for responsible discovery science, which includes collaborative multi-modal knowledge graphs, privacy-preserving distributed data mining, and AI methods for drug discovery and personalized medicine. His work is supported through the Dutch National Research Agenda, the Netherlands Organisation for Scientific Research, Horizon Europe, the European Open Science Cloud, the US National Institutes of Health, and a Marie-Curie Innovative Training Network. He is the editor-in-chief for the journal Data Science and is internationally recognized for his contributions in bioinformatics, biomedical informatics, and semantic technologies including ontologies and linked data.
Richard's entangled aventures in wonderlandRichard Gill
Since the loophole-free Bell experiments of 2020 and the Nobel prizes in physics of 2022, critics of Bell's work have retreated to the fortress of super-determinism. Now, super-determinism is a derogatory word - it just means "determinism". Palmer, Hance and Hossenfelder argue that quantum mechanics and determinism are not incompatible, using a sophisticated mathematical construction based on a subtle thinning of allowed states and measurements in quantum mechanics, such that what is left appears to make Bell's argument fail, without altering the empirical predictions of quantum mechanics. I think however that it is a smoke screen, and the slogan "lost in math" comes to my mind. I will discuss some other recent disproofs of Bell's theorem using the language of causality based on causal graphs. Causal thinking is also central to law and justice. I will mention surprising connections to my work on serial killer nurse cases, in particular the Dutch case of Lucia de Berk and the current UK case of Lucy Letby.
Nutraceutical market, scope and growth: Herbal drug technologyLokesh Patil
As consumer awareness of health and wellness rises, the nutraceutical market—which includes goods like functional meals, drinks, and dietary supplements that provide health advantages beyond basic nutrition—is growing significantly. As healthcare expenses rise, the population ages, and people want natural and preventative health solutions more and more, this industry is increasing quickly. Further driving market expansion are product formulation innovations and the use of cutting-edge technology for customized nutrition. With its worldwide reach, the nutraceutical industry is expected to keep growing and provide significant chances for research and investment in a number of categories, including vitamins, minerals, probiotics, and herbal supplements.
Professional air quality monitoring systems provide immediate, on-site data for analysis, compliance, and decision-making.
Monitor common gases, weather parameters, particulates.
Observation of Io’s Resurfacing via Plume Deposition Using Ground-based Adapt...Sérgio Sacani
Since volcanic activity was first discovered on Io from Voyager images in 1979, changes
on Io’s surface have been monitored from both spacecraft and ground-based telescopes.
Here, we present the highest spatial resolution images of Io ever obtained from a groundbased telescope. These images, acquired by the SHARK-VIS instrument on the Large
Binocular Telescope, show evidence of a major resurfacing event on Io’s trailing hemisphere. When compared to the most recent spacecraft images, the SHARK-VIS images
show that a plume deposit from a powerful eruption at Pillan Patera has covered part
of the long-lived Pele plume deposit. Although this type of resurfacing event may be common on Io, few have been detected due to the rarity of spacecraft visits and the previously low spatial resolution available from Earth-based telescopes. The SHARK-VIS instrument ushers in a new era of high resolution imaging of Io’s surface using adaptive
optics at visible wavelengths.