Search results for: dynamic covalent bonds

Authors: Qiming Wang

Abstract:

Dynamic polymer networks (DPNs) crosslinked by dynamic bonds have received intensive attention because of their special crack-healing capability. Diverse DPNs have been synthesized using a number of dynamic bonds, including dynamic covalent bond, hydrogen bond, ionic bond, metal-ligand coordination, hydrophobic interaction, and others. Despite the promising success in the polymer synthesis, the fundamental understanding of their self-healing mechanics is still at the very beginning. Especially, a general analytical model to understand the interfacial self-healing behaviors of DPNs has not been established. Here, we develop polymer-network based analytical theories that can mechanistically model the constitutive behaviors and interfacial self-healing behaviors of DPNs. We consider that the DPN is composed of interpenetrating networks crosslinked by dynamic bonds. bonds obey a force-dependent chemical kinetics. During the self-healing process, we consider the The network chains follow inhomogeneous chain-length distributions and the dynamic polymer chains diffuse across the interface to reform the dynamic bonds, being modeled by a diffusion-reaction theory. The theories can predict the stress-stretch behaviors of original and self-healed DPNs, as well as the healing strength in a function of healing time. We show that the theoretically predicted healing behaviors can consistently match the documented experimental results of DPNs with various dynamic bonds, including dynamic covalent bonds (diarylbibenzofuranone and olefin metathesis), hydrogen bonds, and ionic bonds. We expect our model to be a powerful tool for the self-healing community to invent, design, understand, and optimize self-healing DPNs with various dynamic bonds.

Keywords: self-healing polymers, dynamic covalent bonds, hydrogen bonds, ionic bonds

Procedia PDF Downloads 146

Authors: M. Kowalik, J. Masternak, K. Kazimierczuk, O. V. Khavryuchenko, B. Kupcewicz, B. Barszcz

Abstract:

Recently, the growing interest of chemists in metal-organic coordination polymers (MOCPs) is primarily derived from their intriguing structures and potential applications in catalysis, gas storage, molecular sensing, ion exchanges, nonlinear optics, luminescence, etc. Currently, we are devoting considerable effort to finding the proper method of synthesizing new coordination polymers containing S- or N-heteroaromatic carboxylates as linkers and characterizing the obtained Pb(II) compounds according to their structural diversity, luminescence, and thermal properties. The choice of Pb(II) as the central ion of MOCPs was motivated by several reasons mentioned in the literature: i) a large ionic radius allowing for a wide range of coordination numbers, ii) the stereoactivity of the 6s2 lone electron pair leading to a hemidirected or holodirected geometry, iii) a flexible coordination environment, and iv) the possibility to form secondary bonds and unusual non-covalent interactions, such as classic hydrogen bonds and π···π stacking interactions, as well as nonconventional hydrogen bonds and rarely reported tetrel bonds, Pb(lone pair)···π interactions, C–H···Pb agostic-type interactions or hydrogen bonds, and chelate ring stacking interactions. Moreover, the construction of coordination polymers requires the selection of proper ligands acting as linkers, because we are looking for materials exhibiting different network topologies and fluorescence properties, which point to potential applications. The reaction of Pb(NO₃)₂ with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)₈(H₂O)]ₙ, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb2 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest Pb–O bonds was determined as the (4·8²) fes topology. Taking the secondary Pb–O bonds into account, the coordination number of Pb centres increased, Pb1 exhibited a hemidirected monocapped pentagonal pyramidal geometry, Pb2 and Pb4 exhibited a holodirected tricapped trigonal prismatic geometry, and Pb3 exhibited a holodirected bicapped trigonal prismatic geometry. Moreover, the Pb(II) lone pair stereoactivity was confirmed by DFT calculations. The 2D structure was expanded into 3D by the existence of non-covalent O/C–H···π and Pb···π interactions, which was confirmed by the Hirshfeld surface analysis. The above mentioned interactions improve the rigidity of the structure and facilitate the charge and energy transfer between metal centres, making the polymer a promising luminescent compound.

Keywords: coordination polymers, fluorescence properties, lead(II), lone electron pair stereoactivity, non-covalent interactions

Procedia PDF Downloads 119

Authors: E. Changizi, E. Ghasemi, B. Ramezanzadeh, M. Mahdavian

Abstract:

In this study, the graphene oxide was functionalized with polyisocyanate (piGO). The functionalization was carried out at 45⁰C for 24 hrs under nitrogen atmosphere. The X-ray diffraction (XRD), scanning electron microscope (SEM), Fourier transform infrared spectroscopy (FT-IR) and thermal gravimetric analysis (TGA) were utilized in order to evaluate the GO functionalization. The GO and piGO stability were then investigated in polar and nonpolar solvents. Results obtained showed that polyisocyanate was successfully grafted on the surface of graphen oxide sheets through covalent bonds formation. The surface nature of the graphen oxide was changed into the hydrophobic after functionalization. Moreover, the graphen oxide sheets interlayer distance increased after modification.

Keywords: graphen oxide, functionalization, polyisocyanate, XRD, TGA, FTIR

Procedia PDF Downloads 415

Authors: Tengfei He, Mengjie Zhang, Baosheng Jin

Abstract:

In this study, the low-cost halloysite (Hal) was utilized for the first time to enhance the solid-phase enrichment and stability of heavy metals (HMs) during solid waste pyrolysis through experimental and theoretical methods, and compared with kaolinite (Kao). Experimental results demonstrated that Hal was superior to Kao in improving the solid-phase enrichment of HMs. Adding Hal reduced the proportion of HMs in the unstable fraction (F1+F2), consequently lowering the environmental risk of biochar and the extractable state of HMs. Through Grand canonical Monte Carlo and Density Functional Theory (DFT) simulations, the adsorption amounts and adsorption mechanisms of Cd/Pb compound on Hal/Kao surfaces were analyzed. The adsorption amounts of HMs by Hal were significantly higher than Kao and decreased with increasing temperature, and the difference in adsorption performance caused by structural bending was negligible. The DFT results indicated that Cd/Pb monomers were stabilized by establishing covalent bonds with OH or reactive O atoms on the Al-(0 0 1) surface, whereas the covalent bonds with ionic bonding properties formed between Cl atoms and unsaturated Al atoms played a crucial role in stabilizing HM chlorides. This study highlights the potential of Hal in stabilizing HMs during pyrolysis without requiring any modifications.

Keywords: heavy metals, halloysite, density functional theory, grand canonical Monte Carlo

Procedia PDF Downloads 47

Authors: Sudhakara Naidu Neppalli, Tejas S. Bhosale

Abstract:

It is well known that the block copolymer (BCP) can form a complex molecule, through non-covalent bonds such as hydrogen bond, ionic bond and co-ordination bond, with low molecular weight compound as well as with macromolecules, which provide vast applications, includes the alteration of morphology and properties of polymers. Hence we covered the research that, the importance of non-covalent bonds in increasing the non-favourable segmental interactions of the blocks was well examined by attaching and detaching the bonds between the BCP and additive. We also monitored the phase transition of block copolymer and effective interaction parameter (χeff) for Li-doped polymers using small angle x-ray scattering and transmission electron microscopy. The effective interaction parameter (χeff) between two block components was evaluated using Leibler theory based on the incompressible random phase approximation (RPA) for ionized BCP in a disordered state. Furthermore, conductivity experiments demonstrate that the ionic conductivity in the samples quenched from the different structures is morphology-independent, while it increases with increasing ion salt concentration. Morphological transitions, interaction parameter, and thermal stability also examined in quarternized block copolymer. D-spacing was used to estimate effective interaction parameter (χeff) of block components in weak and strong segregation regimes of ordered phase. Metal-containing polymer has been the topic of great attention in recent years due to their wide range of potential application. Similarly, metal- ligand complex is used as a supramolecular linker between the polymers giving rise to a ‘Metallo-Supramolecule assembly. More precisely, functionalized polymer end capped with 2, 2’:6’, 2”- terpyridine ligand can be selectively complexed with wide range of transition metal ions and then subsequently attached to other terpyridine terminated polymer block. In compare to other supramolecular assembly, BCP involved metallo-supramolecule assembly offers vast applications such as optical activity, electrical conductivity, luminescence and photo refractivity.

Keywords: band gap, block copolymer, conductivity, interaction parameter, phase transition

Procedia PDF Downloads 138

Authors: Ngoc Quang Nguyen, Daewon Sohn

Abstract:

Chitosan (CS) is a natural polycationic polysaccharide and pH-sensitive polymer with incomplete deacetylation from claiming chitin. It is also a guaranteeing material in terms of pharmaceutical, chemical, and sustenance industry due to its exceptional structure (reactive –OH and –NH2 groups). In this study, a catechol-functionalized chitosan (CCS, for an eminent level for substitution) was synthesized and propelled by marine mussel cuticles in place on research those intricate connections between Fe³⁺ and catechol under acidic conditions. The ratios of catechol, chitosan and other reagents decide the structure of the hydrogel. The gel formation is then well-maintained by dual cross-linking through electrostatic interactions between Fe³⁺ and CCS and covalent catechol-coupling-based coordinate bonds. The hydrogels showed enhanced cohesiveness and shock-absorbing properties with increasing pH due to coordinate bonds inspired by mussel byssal threads. Thus, the gelation time, rheological properties, UV-vis and ¹H-Nuclear Magnetic Resonance spectroscopy, and the morphologic aspects were elucidated to describe those crosslinking components and the physical properties of the chitosan backbones and hydrogel frameworks.

Keywords: catechol, chitosan, iron ion, gelation, hydrogel

Procedia PDF Downloads 111

Authors: Serap Durkut, A. Eser Elcin, Y. Murat Elcin

Abstract:

Stimuli-sensitive polymeric hydrogels have received extensive attention in the biomedical field due to their sensitivity to physical and chemical stimuli (temperature, pH, ionic strength, light, etc.). This study describes the rheological properties of a novel thermoresponsive poly(N-vinylcaprolactam)-g-collagen hydrogel. In the study, we first synthesized a facile and novel synthetic carboxyl group-terminated thermo-responsive poly(N-vinylcaprolactam)-COOH (PNVCL-COOH) via free radical polymerization. Further, this compound was effectively grafted with native collagen, by utilizing the covalent bond between the carboxylic acid groups at the end of the chains and amine groups of the collagen using cross-linking agent (EDC/NHS), forming PNVCL-g-Col. Newly-formed hybrid hydrogel displayed novel properties, such as increased mechanical strength and thermoresponsive characteristics. PNVCL-g-Col showed low critical solution temperature (LCST) at 38ºC, which is very close to the body temperature. Rheological studies determine structural–mechanical properties of the materials and serve as a valuable tool for characterizing. The rheological properties of hydrogels are described in terms of two dynamic mechanical properties: the elastic modulus G′ (also known as dynamic rigidity) representing the reversible stored energy of the system, and the viscous modulus G″, representing the irreversible energy loss. In order to characterize the PNVCL-g-Col, the rheological properties were measured in terms of the function of temperature and time during phase transition. Below the LCST, favorable interactions allowed the dissolution of the polymer in water via hydrogen bonding. At temperatures above the LCST, PNVCL molecules within PNVCL-g-Col aggregated due to dehydration, causing the hydrogel structure to become dense. When the temperature reached ~36ºC, both the G′ and G″ values crossed over. This indicates that PNVCL-g-Col underwent a sol-gel transition, forming an elastic network. Following temperature plateau at 38ºC, near human body temperature the sample displayed stable elastic network characteristics. The G′ and G″ values of the PNVCL-g-Col solutions sharply increased at 6-9 minute interval, due to rapid transformation into gel-like state and formation of elastic networks. Copolymerization with collagen leads to an increase in G′, as collagen structure contains a flexible polymer chain, which bestows its elastic properties. Elasticity of the proposed structure correlates with the number of intermolecular cross-links in the hydrogel network, increasing viscosity. However, at 8 minutes, G′ and G″ values sharply decreased for pure collagen solutions due to the decomposition of the elastic and viscose network. Complex viscosity is related to the mechanical performance and resistance opposing deformation of the hydrogel. Complex viscosity of PNVCL-g-Col hydrogel was drastically changed with temperature and the mechanical performance of PNVCL-g-Col hydrogel network increased, exhibiting lesser deformation. Rheological assessment of the novel thermo-responsive PNVCL-g-Col hydrogel, exhibited that the network has stronger mechanical properties due to both permanent stable covalent bonds and physical interactions, such as hydrogen- and hydrophobic bonds depending on temperature.

Keywords: poly(N-vinylcaprolactam)-g-collagen, thermoresponsive polymer, rheology, elastic modulus, stimuli-sensitive

Procedia PDF Downloads 216

Authors: Asanga Gunawansa, Shenella Fonseka

Abstract:

On-demand bonds, also known as unconditional bonds, are commonplace in the construction industry as a means of safeguarding the employer from any potential non-performance by a contractor. On-demand bonds may be obtained from commercial banks, and they serve as an undertaking by the issuing bank to honour payment on demand without questioning and/or considering any dispute between the employer and the contractor in relation to the underlying contract. Thus, whether or not a breach had occurred under the underlying contract, which triggers the demand for encashment by the employer, is not a question the bank needs to be concerned with. As a result, an unconditional bond allows the beneficiary to claim the money almost without any condition. Thus, an unconditional bond is as good as cash-in-hand. In the past, establishing fraud on the part of the employer, of which the bank had knowledge, was the only ground on which a bank could dishonour a claim made under an on-demand bond. However, recent jurisprudence in common law countries shows that courts are beginning to consider unconscionable conduct on the part of the employer in claiming under an on-demand bond as a ground that contractors could rely on the prevent the banks from honouring such claims. This has created uncertainty in connection with on-demand bonds and their liquidity. This paper analyzes recent judicial decisions in four common law jurisdictions, namely, England, Singapore, Hong Kong, and Sri Lanka, to identify the scope of using the concept of “unconscionability” as a ground for preventing unreasonable claims for encashment of on-demand bonds. The objective of this paper is to argue that on-demand bonds have lost their effectiveness as “cash-in-hand” and that this is, in fact, an advantage and not an impediment to international commerce, as the purpose of such bonds should not be to provide for illegal and unconscionable conduct by the beneficiaries.

Keywords: fraud, performance guarantees, on-demand bonds, unconscionability

Procedia PDF Downloads 67

Authors: Dan Li, Hao Tang

Abstract:

The idea of “public bonds” was foreign to Qing China because it went against the traditional political ideology that supported that the emperor had absolute ownership over the nation. When a new fiscal crisis emerged out of the First Sino-Japanese War in 1894, the Qing rulers had no better option than to issue domestic bonds. This article documents the processes of issuance, distribution, and reimbursement for a total of three bonds issued by the Qing. These processes reveal how a well-established Western fiscal instrument could be extremely awkward and difficult to implant in China—a culturally, politically, and institutionally different society. Our paper sheds light on why Qing China failed to rise as a modern fiscal state.

Keywords: public bond, Qing China, fiscal crisis, fiscal state, the first Sino-Japanese war

Procedia PDF Downloads 99

Authors: Rodrigo Buaiz Boabaid

Abstract:

Tokenization of Blue Bonds is an emerging Green Finance tool that has the potential to scale Blue Carbon Projects to fight climate change. This innovative solution has a huge potential to democratize the green finance market and catalyze innovations in the climate change finance sector. Switzerland has emerged as a leader in the Green Finance space and is well-positioned to drive the adoption of Tokenization of Blue & Green Bonds. This unique approach has the potential to unlock new sources of capital and enable global investors to participate in the financing of sustainable blue carbon projects. By leveraging the power of blockchain technology, Tokenization of Blue Bonds can provide greater transparency, efficiency, and security in the investment process while also reducing transaction costs. Investments are in line with the highest regulations and designed according to the stringent legal framework and compliance standards set by Switzerland. The potential benefits of Tokenization of Blue Bonds are significant and could transform the way that sustainable projects are financed. By unlocking new sources of capital, this approach has the potential to accelerate the deployment of Blue Carbon projects and create new opportunities for investors to participate in the fight against climate change.

Keywords: blue bonds, blue carbon, tokenization, green finance

Procedia PDF Downloads 53

Authors: Rodrigo Buaiz Boabaid

Abstract:

Tokenization of Blue Bonds is an emerging Green Finance tool that has the potential to scale Blue Carbon Projects to fight climate change. This innovative solution has a huge potential to democratize the green finance market and catalyze innovations in the climate change finance sector. Switzerland has emerged as a leader in the Green Finance space and is well-positioned to drive the adoption of Tokenization of Blue & Green Bonds. This unique approach has the potential to unlock new sources of capital and enable global investors to participate in the financing of sustainable blue carbon projects. By leveraging the power of blockchain technology, Tokenization of Blue Bonds can provide greater transparency, efficiency, and security in the investment process, while also reducing transaction costs. Investments are in line with the highest regulations and designed according to the stringent legal framework and compliance standards set by Switzerland. The potential benefits of Tokenization of Blue Bonds are significant and could transform the way that sustainable projects are financed. By unlocking new sources of capital, this approach has the potential to accelerate the deployment of Blue Carbon projects and create new opportunities for investors to participate in the fight against climate change.

Keywords: blue carbon, blue bonds, green finance, Tokenization, blockchain solutions

Procedia PDF Downloads 42

Authors: Khodzhaberdi Allaberdiev

Abstract:

In order to understand the interactions on the interface polyamide fibers and epoxy matrix in fiber- reinforced composites were investigated industrial aramid fibers: armos, svm, terlon using individual epoxy matrix components, epoxies: diglycidyl ether of bisphenol A (DGEBA), three- and diglycidyl derivatives of m, p-amino-, m, p-oxy-, o, m,p-carboxybenzoic acids, the models: curing agent, aniline and the compound, that depict of the structure the primary addition reaction the amine to the epoxy resin, N-di (oxyethylphenoxy) aniline. The chemical structure of the surface of untreated and treated polyamide fibers analyzed using Fourier transform infrared spectroscopy (FTIR). The impregnation of fibers with epoxy matrix components and N-di (oxyethylphenoxy) aniline has been carried out by heating 150˚C (6h). The optimum fiber loading is at 65%.The result a thermal treatment is the covalent bonds formation , derived from a combined of homopolymerization and crosslinking mechanisms in the interfacial region between the epoxy resin and the surface of fibers. The reactivity of epoxy resins on interface in microcomposites (MC) also depends from processing aids treated on surface of fiber and the absorbance moisture. The influences these factors as evidenced by the conversion of epoxy groups values in impregnated with DGEBA of the terlons: industrial, dried (in vacuum) and purified samples: 5.20 %, 4.65% and 14.10%, respectively. The same tendency for svm and armos fibers is observed. The changes in surface composition of these MC were monitored by X-ray photoelectron spectroscopy (XPS). In the case of the purified fibers, functional groups of fibers act as well as a catalyst and curing agent of epoxy resin. It is found that the value of the epoxy groups conversion for reinforced formulations depends on aromatic polyamides nature and decreases in the order: armos >svm> terlon. This difference is due of the structural characteristics of fibers. The interfacial interactions also examined between polyglycidyl esters substituted benzoic acids and polyamide fibers in the MC. It is found that on interfacial interactions these systems influences as well as the structure and the isomerism of epoxides. The IR-spectrum impregnated fibers with aniline showed that the polyamide fibers appreciably with aniline do not react. FTIR results of treated fibers with N-di (oxyethylphenoxy) aniline fibers revealed dramatically changes IR-characteristic of the OH groups of the amino alcohol. These observations indicated hydrogen bondings and covalent interactions between amino alcohol and functional groups of fibers. This result also confirms appearance of the exo peak on Differential Scanning Calorimetry (DSC) curve of the MC. Finally, the theoretical evaluation non-covalent interactions between individual epoxy matrix components and fibers has been performed using the benzanilide and its derivative contaning the benzimidazole moiety as a models of terlon and svm,armos, respectively. Quantum-topological analysis also demonstrated the existence hydrogen bond between amide group of models and epoxy matrix components.All the results indicated that on the interface polyamide fibers and epoxy matrix exist not only covalent, but and non-covalent the interactions during the preparation of MC.

Keywords: epoxies, interface, modeling, polyamide fibers

Procedia PDF Downloads 245

Authors: T. Mdzinarashvili, M. Khvedelidze, E. Shekiladze, S. Chinchaladze, M. Mdzinarashvili

Abstract:

The study of the possible interaction between calcium ions and lipids is of great importance for the studies of complexes of calcium drug-carrying nanoparticles. We prepared calcium-containing complex liposomes from Dipalmitoylphosphatidylcholine (DPPC) lipids and studied their thermodynamic properties. In calorimetric studies, we determined that the phase transition temperature of these complexes is close to 420 C. It was shown that both hydrophobic and hydrophilic connections take part in the formation of calcium nanoparticles. We were interested in hydrophilic bonds represented by hydrogen bonds. We have shown that these hydrogen bonds are formed between the phospholipid heads, and the main contributor is the oxygen atoms in the phosphoric acid residues. In addition, based on the amount of heat absorbed during the breaking of hydrogen bonds formed between calcium-containing nanoparticle complexes, it can be concluded that the hydrogen atoms in the head of DPPC lipids form hydrogen bonds between P=O and P-O groups of phosphate. The energy of heat absorption measured by the calorimeter is of the order obtained by breaking the hydrogen bonds we have specified. Thus, we conclude that our approach to the model of liposome formation from lipids is correct. As for calcium atoms - due to the fact that it is present in the form of positive ions in the liposome, they will connect only with negatively charged phosphorus ions.

Keywords: DPPC, liposomes, calcium, complex nanoparticles

Procedia PDF Downloads 67

Authors: M. Harmel, H. Khachai

Abstract:

The first principles within the full potential linearized augmented plane wave (FP-LAPW) method were applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO3 and BiGaO3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO3 should exhibit higher hardness and stiffness than BiAlO3. The Al–O or Ga–O bonds are typically covalent with a strong hybridization as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators.

Keywords: DFT, Ab initio, electronic structure, Perovskite structure, ferroelectrics

Procedia PDF Downloads 372

Authors: Jing Zhang

Abstract:

Sustainable development in the new energy vehicles field is the requirement of the net zero aim. Green bonds are accepted as a practical financial tool to boost the transformation of relevant enterprises. The paper analyzes the interactions among governments, enterprises of new energy vehicles, and financial institutions by an evolutionary game theory model and offers advice to stakeholders in China. The decision-making subjects of green behavior are affected by experiences, interests, perception ability, and risk preference, so it is difficult for them to be completely rational. Based on the bounded rationality hypothesis, this paper applies prospect theory in the evolutionary game analysis framework and analyses the costs of government regulation of enterprises adopting green bonds. The influence of the perceived value of revenue prospect and the probability and risk transfer coefficient of the government's active regulation on the decision-making agent's strategy is verified by numerical simulation. Finally, according to the research conclusions, policy suggestions are given to promote green bonds.

Keywords: green bonds, new energy vehicles, sustainable development, evolutionary Game Theory model

Procedia PDF Downloads 47

Authors: Shreya Sara Ittycheria, K. C. Sivakumar, Shijulal Nelson Sathi, Priya Srinivas

Abstract:

hCG, a heterodimer composed of α and β subunits, is a peptide hormone having numerous biological functions. Although hCG is expressed by placenta during pregnancy, ectopic β-hCG secretion is observed in many non-trophoblastic tumors including that of breast. In-vitro and in-vivo studies done in the lab, have proved that BRCA1 defective cancers express β-hCG and when β-hCG is expressed or supplemented, it promotes tumor progression and exhibits resistance to carboplatin and ABT888, in such cancers but not in BRCA1 wild type cancers. In cancer cells, instead of binding to its regular receptor, LH-CGR, β-hCG binds with Transforming Growth Factor Receptor 2 (TGFβRII) and phosphorylates it resulting in faster tumor progression through the Smad signaling pathway. Targeting β-hCG could be a potential therapeutic strategy for managing BRCA1 defective cancers. Here, molecular docking and dynamic simulation studies were done to identify potential small molecule inhibitors against β-hCG as there are currently no such inhibitors reported. The binding sites of TGFβRII on β-hCG were identified from the top 10 predicted complexes from Z Dock. Virtual screening of selected commercially available small molecules from various libraries such as ZINC, NCI and Life Chemicals amounting to a total of 50,025 molecules were done. Four potential small molecule inhibitors were identified, RgcbPs-1, RgcbPs-2, RgcbPs-3 and RgcbPs-4 with binding affinities -60.778 kcal/mol, -45.447 kcal/mol, -65.2268 kcal/mol and -82.040 kcal/mol respectively. Further, 100ns Molecular Dynamics (MD) simulation showed that these molecules form stable complexes with β-hCG. RgcbPs-1 maintains hydrogen bonds with Q54, L52, Q46, C100, G36, C57, C38 residues, RgcbPs-2 maintains hydrogen bonds with A83 residue, RgcbPs-3 maintains hydrogen bonds with C57, Y58, R94, G101 residues and RgcbPs-4 maintains hydrogen bonds with G36, C38, T40, C57, D99, C100, G101 and L104 residues of β-hCG all of which coincide with the TGFβRII binding site on β-hCG. These results show that these two inhibitors could be used either singly or in combination for inhibiting β-hCG from binding to TGFβRII and thereby directly inhibiting the tumorigenesis pathway.

Keywords: β-hCG, breast cancer, dynamic simulations, molecular docking, small molecule inhibitors, virtual screening.

Procedia PDF Downloads 68

Authors: Haruka Kaji, Jae-Ho Kim, Yonezawa Susumu

Abstract:

The surface of polycarbonate (PC) was modified with fluorine gas at 25℃ and 10-380 Torr for one h. The surface roughness of the fluorinated PC samples was approximately five times larger than that (1.2 nm) of the untreated thing. The results of Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy showed that the bonds (e.g., -C=O and C-Hx) derived from raw PC decreased and were converted into fluorinated bonds (e.g., -CFx) after surface fluorination. These fluorinated bonds showed higher electronegativity according to the zeta potential results. Fluorinated PC could be strained with the methylene blue basic dye because of the increased surface roughness and the negatively charged surface.

Keywords: dyeable layer, polycarbonate, surface fluorination, zeta potential

Procedia PDF Downloads 147

Authors: Dina H. Gabr, Mona A. El Bannan

Abstract:

With growing worldwide concern for global warming, green finance has become the fuel that pushes the world to act in combating and mitigating climate change. Coupled with adopting the Paris Agreement and the United Nations Sustainable Development Goals, Green finance became a vital tool in creating a pathway to sustainable development, as it connects the financial world with environmental and societal benefits. This paper provides a comprehensive review of the concepts and definitions of green finance and the importance of 'green' impact investments today. The core challenge in combating climate change is reducing and controlling Greenhouse gas emissions; therefore, this study explores the solutions green finance provides putting emphasis on the use of renewable energy, which is necessary for enhancing the transition to the green economy. With increasing attention to the concept of green finance, multiple forms of green investments and financial tools have come to fruition; the most prominent are green bonds. The rise of green bonds, a debt market to finance climate solutions, provide a promising mechanism for sustainable finance. Following the review, this paper compiles a comprehensive green bond dataset, presenting a statistical study of the evolution of the green bonds market from its first appearance in 2006 until 2021.

Keywords: climate change, GHG emissions, green bonds, green finance, sustainable finance

Procedia PDF Downloads 86

Authors: Kohei Yamamoto, Jae-Ho Kim, Susumu Yonezawa

Abstract:

The surface of polyethylene terephthalate (PET) was modified with fluorine gas at 25 ℃ and 100 Torr for one h. Moreover, the effect of ethanol washing on surface modification was investigated in this study. The surface roughness of the fluorinated and washed PET samples was approximately six times larger than that (0.6 nm) of the untreated thing. The results of Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy showed that the bonds such as -C=O and -C-Hx derived from raw PET decreased and were converted into fluorinated bonds such as -CFx after surface fluorination. Even after washing with ethanol, the fluorinated bonds stably existed on the surface. These fluorinated bonds showed higher electronegativity according to the zeta potential results. The negative surface charges were increased by washing the ethanol, and it caused to increase in the number of polar groups such as -CHF- and -C-Fx. The fluorinated and washed surface of PET could promote the adsorption of Ag+ ions in AgNO₃ solution because of the increased surface roughness and the negatively charged surface.

Keywords: Ag+ ions adsorption, polyethylene terephthalate, surface fluorination, zeta potential

Procedia PDF Downloads 91

Authors: Dimitra Das, Anuradha Mitra, Kalyan Kumar Chattopadhyay

Abstract:

Organic polymers, constructed from light elements like carbon, hydrogen, nitrogen, oxygen, sulphur, and boron atoms, are the emergent class of non-toxic, metal-free, environmental benign advanced materials. Covalent triazine-based polymers with a functional triazine group are significant class of organic materials due to their remarkable stability arising out of strong covalent bonds. They can conventionally form hydrogen bonds, favour π–π contacts, and they were recently revealed to be involved in interesting anion–π interactions. The present work mainly focuses upon the development of a single-crystalline, highly cross-linked triazine-based nitrogen-rich organic polymer with nanodendritic morphology and significant thermal stability. The polymer has been synthesized through hydrothermal treatment of melamine and ethylene glycol resulting in cross-polymerization via condensation-polymerization reaction. The crystal structure of the polymer has been evaluated by employing Rietveld whole profile fitting method. The polymer has been found to be composed of monoclinic melamine having space group P21/a. A detailed insight into the chemical structure of the as synthesized polymer has been elucidated by Fourier Transform Infrared Spectroscopy (FTIR) and Raman spectroscopic analysis. X-Ray Photoelectron Spectroscopic (XPS) analysis has also been carried out for further understanding of the different types of linkages required to create the backbone of the polymer. The unique rod-like morphology of the triazine based polymer has been revealed from the images obtained from Field Emission Scanning Electron Microscopy (FESEM) and Transmission Electron Microscopy (TEM). Interestingly, this polymer has been found to selectively detect mercury (Hg²⁺) ions at an extremely low concentration through fluorescent quenching with detection limit as low as 0.03 ppb. The high toxicity of mercury ions (Hg²⁺) arise from its strong affinity towards the sulphur atoms of biological building blocks. Even a trace quantity of this metal is dangerous for human health. Furthermore, owing to its small ionic radius and high solvation energy, Hg²⁺ ions remain encapsulated by water molecules making its detection a challenging task. There are some existing reports on fluorescent-based heavy metal ion sensors using covalent organic frameworks (COFs) but reports on mercury sensing using triazine based polymers are rather undeveloped. Thus, the importance of ultra-trace detection of Hg²⁺ ions with high level of selectivity and sensitivity has contemporary significance. A plausible sensing phenomenon by the polymer has been proposed to understand the applicability of the material as a potential sensor. The impressive sensitivity of the polymer sample towards Hg²⁺ is the very first report in the field of highly crystalline triazine based polymers (without the introduction of any sulphur groups or functionalization) towards mercury ion detection through photoluminescence quenching technique. This crystalline metal-free organic polymer being cheap, non-toxic and scalable has current relevance and could be a promising candidate for Hg²⁺ ion sensing at commercial level.

Keywords: fluorescence quenching , mercury ion sensing, single-crystalline, triazine-based polymer

Procedia PDF Downloads 95

Authors: Kaito Sugane, Mitsuhiro Shibata

Abstract:

Self-healing polymers have attracted attention because their physical damage and cracks can be effectively repaired, thereby extending the lifetime of the materials. Self-healing polymers using host-guest interaction have the advantage that they are quickly repaired under mild temperature conditions when compared with self-healing polymer using dynamic covalent bonds such as Diels-Alder (DA)/retro-DA and disulfide metathesis reactions. Especially, it is known that hydrogels utilizing the host-guest interaction between cyclodextrin and various guest molecules are repeatedly self-repaired at room temperature. However, most of the works deal with hydrogels, and little attention has been paid for thermosetting resins as polyurethane, epoxy and unsaturated polyester resins. In this study, polyetherurethane networks (PUN-CD-Ads) incorporating cyclodextrin and adamantane moieties were prepared by the crosslinking reactions of β-cyclodextrin (CD), 1-adamantanol (AdOH), glycerol ethoxylate (GCE) and hexamethylene diisocyanate (HDI), and thermal, mechanical and self-healing properties of the polymer network films were investigated. Our attention was focused on the influences of molar ratio of CD/AdOH, GCE/CD and OH/NCO on the properties. The FT-IR, and gel fraction analysis revealed that the urethanization reaction smoothly progress to form polyurethane networks. When two cut pieces of the films were contacted at the cross-section at room temperature for 30 seconds, the two pieces adhered to produce a self-healed film. Especially, the PUN-CD-Ad prepared at GCE/CD = 5/1, CD/AdOH = 1/1, and OH/NCO = 1/1 film exhibited the highest healing efficiency for tensile strength. Most of the PUN-CD-Ads were successfully self-healed at room temperature.

Keywords: host-guest interaction, network polymer, polyurethane, self-healing

Procedia PDF Downloads 155

Authors: Amita Barik, Ranjit Prasad Bahadur

Abstract:

We investigate the role of water molecules in 89 protein-RNA complexes taken from the Protein Data Bank. Those with tRNA and single-stranded RNA are less hydrated than with duplex or ribosomal proteins. Protein-RNA interfaces are hydrated less than protein-DNA interfaces, but more than protein-protein interfaces. Majority of the waters at protein-RNA interfaces makes multiple H-bonds; however, a fraction does not make any. Those making Hbonds have preferences for the polar groups of RNA than its partner protein. The spatial distribution of waters makes interfaces with ribosomal proteins and single-stranded RNA relatively ‘dry’ than interfaces with tRNA and duplex RNA. In contrast to protein-DNA interfaces, mainly due to the presence of the 2’OH, the ribose in protein-RNA interfaces is hydrated more than the phosphate or the bases. The minor groove in protein-RNA interfaces is hydrated more than the major groove, while in protein-DNA interfaces it is reverse. The strands make the highest number of water-mediated H-bonds per unit interface area followed by the helices and the non-regular structures. The preserved waters at protein-RNA interfaces make higher number of H-bonds than the other waters. Preserved waters contribute toward the affinity in protein-RNA recognition and should be carefully treated while engineering protein-RNA interfaces.

Keywords: h-bonds, minor-major grooves, preserved water, protein-RNA interfaces

Procedia PDF Downloads 258

Authors: Sergey Podluzhnyy

Abstract:

One of the most important tasks of investment and pension fund management is building decision support system which helps to make right decision on corporate bond portfolio formation. Today there are several basic methods of bond portfolio management. They are duration management, immunization and convexity management. Identified methods have serious disadvantage: they do not take into account credit risk or insolvency risk of issuer. So, identified methods can be applied only for management and evaluation of high-quality sovereign bonds. Applying article proposes mathematical model for building an optimal in case of risk and yield corporate bond portfolio. Proposed model takes into account the default probability in formula of assessment of bonds which results to more correct evaluation of bonds prices. Moreover, applied model provides tools for visualization of the efficient frontier of corporate bonds portfolio taking into account the exposure to credit risk, which will increase the quality of the investment decisions of portfolio managers.

Keywords: corporate bond portfolio, default probability, effective boundary, portfolio optimization task

Procedia PDF Downloads 294

Authors: S. M. Chabane sari S. Zargou, A.R. Senoudi, F. Benmouna

Abstract:

Immobilization of nano particles (NPs) is the subject of numerous studies pertaining to the design of polymer nano composites, supported catalysts, bioactive colloidal crystals, inverse opals for novel optical materials, latex templated-hollow inorganic capsules, immunodiagnostic assays; “Pickering” emulsion polymerization for making latex particles and film-forming composites or Janus particles; chemo- and biosensors, tunable plasmonic nano structures, hybrid porous monoliths for separation science and technology, biocidal polymer/metal nano particle composite coatings, and so on. Particularly, in the recent years, the literature has witnessed an impressive progress of investigations on polymer coatings, grafts and particles as supports for anchoring nano particles. This is actually due to several factors: polymer chains are flexible and may contain a variety of functional groups that are able to efficiently immobilize nano particles and their precursors by dispersive or van der Waals, electrostatic, hydrogen or covalent bonds. We review methods to prepare polymer-immobilized nano particles through a plethora of strategies in view of developing systems for separation, sensing, extraction and catalysis. The emphasis is on methods to provide (i) polymer brushes and grafts; (ii) monoliths and porous polymer systems; (iii) natural polymers and (iv) conjugated polymers as platforms for anchoring nano particles. The latter range from soft bio macromolecular species (proteins, DNA) to metallic, C60, semiconductor and oxide nano particles; they can be attached through electrostatic interactions or covalent bonding. It is very clear that physicochemical properties of polymers (e.g. sensing and separation) are enhanced by anchored nano particles, while polymers provide excellent platforms for dispersing nano particles for e.g. high catalytic performances. We thus anticipate that the synergetic role of polymeric supports and anchored particles will increasingly be exploited in view of designing unique hybrid systems with unprecedented properties.

Keywords: gold, layer, polymer, macromolecular

Procedia PDF Downloads 365

Authors: Indra Gonzalez Ojeda, Tatiana Quinones, Manuel Rosario, Igor Lednev, Juan Lopez Garriga

Abstract:

Amyloid fibrils are stable aggregates of misfolded protein associated with many neurodegenerative disorders. It has been shown that hydrogen sulfide (H2S), inhibits the fibrillation of lysozyme through the formation of trisulfide (S-S-S) bonds. However, the overall mechanism remains elusive. Here, the concentration dependence of H2S effect was investigated using Atomic force microscopy (AFM), non-resonance Raman spectroscopy, Deep-UV Raman spectroscopy and circular dichroism (CD). It was found that small spherical aggregates with trisulfide bonds and a unique secondary structure were formed instead of amyloid fibrils when adding concentrations of 25 mM and 50 mM of H2S. This could indicate that H2S might serve as a protecting agent for the protein. However, further characterization of these aggregates and their trisulfide bonds is needed to fully unravel the function H2S has on protein fibrillation.

Keywords: amyloid fibrils, hydrogen sulfide, protein folding, raman spectroscopy

Procedia PDF Downloads 184

Authors: Vijay Kumar Kutala, Addepalli Pavani, M. Amresh Rao, Naushad Sm

Abstract:

In this study, we evaluated the impact of CYP2C9*2 and CYP2C9*3 variants on binding and hydroxylation of warfarin. In silico data revealed that warfarin forms two hydrogen bonds with protein backbone i.e. I205 and S209, one hydrogen bond with protein side chain i.e. T301 and stacking interaction with F100 in CYP2C9*1. In CYP2C9*2 and CYP2C9*3 variants, two hydrogen bonds with protein backbone are disrupted. In double variant, all the hydrogen bonds are disrupted. The distances between C7 of S-warfarin and Fe-O in CYP2C9*1, CYP2C9*2, CYP2C9*3 and CYP2C9*2/*3 were 5.81A°, 7.02A°, 7.43° and 10.07°, respectively. The glide scores (Kcal/mol) were -7.698, -7.380, -6.821 and -6.986, respectively. Increase in warfarin/7-hydroxy warfarin ratio was observed with increase in variant alleles. To conclude, CYP2C9*2 and CYP2C9*3 variants result in disruption of hydrogen bonding interactions with warfarin and longer distance between C7 and Fe-O thus impairing warfarin 7-hydroxylation due to lower binding affinity of warfarin.

Keywords: warfarin, CYP2C9 polymorphism, personalized medicine, in Silico

Procedia PDF Downloads 285

Authors: Qiong Tian, Lifeng Zhang, Demei Yu, Ajit D. Kelkar

Abstract:

Low specific weight and high strength is the basic requirement for aerospace materials. Fiber-reinforced epoxy resin composites are attractive materials for this purpose. Boron nitride nanoparticles (BNNPs) have good radiation shielding capacity, which is very important to aerospace materials. Herein a processing route for an advanced hybrid composite material is demonstrated by introducing dispersed BNNPs in standard prepreg manufacturing. The hybrid materials contain three parts: E-fiberglass, an aerospace-grade epoxy resin system, and BNNPs. A vacuum assisted resin transfer molding (VARTM) was utilized in this processing. Two BNNP functionalization approaches are presented in this study: (a) covalent functionalization with 3-aminopropyltriethoxysilane (KH-550); (b) non-covalent functionalization with cetyltrimethylammonium bromide (CTAB). The functionalized BNNPs were characterized by Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction(XRD) and scanning electron microscope (SEM). The results showed that BN powder was successfully functionalized via the covalent and non-covalent approaches without any crystal structure change and big agglomerate particles were broken into platelet-like nanoparticles (BNNPs) after functionalization. Compared to pristine BN powder, surface modified BNNPs could result in significant improvement in mechanical properties such as tensile, flexural and compressive strength and modulus. CTAB functionalized BNNPs (CTAB-BNNPs) showed higher tensile and flexural strength but lower compressive strength than KH-550 functionalized BNNPs (KH550-BNNPs). These reinforcements are mainly attributed to good BNNPs dispersion and interfacial adhesion between epoxy matrix and BNNPs. This study reveals the potential in improving mechanical properties of BNNPs-containing composites laminates through surface functionalization of BNNPs.

Keywords: boron nitride, epoxy, functionalization, prepreg, composite

Procedia PDF Downloads 408

Authors: Pei Li, Chunyi Zhi

Abstract:

Conversion-type lithium-ion batteries show great potential as high-energy-density, low-cost and sustainable alternatives to current transition-metal-based intercalation cells. Li-Cl₂/Li⁻I₂ conversion batteries, based on anionic redox reactions of Cl⁻/Cl⁰ or I⁻/I⁰, are highly attractive due to their superior voltage and capacity. However, a redox-active and reversible chlorine cathode has not been developed in organic electrolytes. And thermodynamic instability and shuttling issues of iodine cathodes have plagued the active iodine loading, capacity retention and cyclability. By reversible chemical bonds, we develop reversible chlorine redox reactions in organic electrolytes with interhalogen bonds between I and Cl for Li-I₂ batteries and develop a highly thermally stable I/I₃--bonded organic salts with iodine content up to 80% as cathode materials for the rechargeable Li-I₂ batteries. The demonstration of reversible chemical bonds enabled rechargeable Li-halogen batteries opens a new avenue to develop halogen compound cathodes.

Keywords: conversion-type, chlorine, halogen cathode, high energy density, iodine, interhalogen bond, lithium-ion batteries

Procedia PDF Downloads 45

Authors: Paula M. Lantz

Abstract:

In the United States, significant socioeconomic and racial inequalities exist in many population-based indicators of health and social welfare. Although a number of effective prevention programs and interventions are available, local and state governments often do not pursue prevention in the face of budgetary constraints and more acute problems. There is growing interest in and excitement about Pay for Success” (PFS) strategies, also referred to as social impact bonds, as an approach to financing and implementing promising prevention programs and services that help the public sector either save money or achieve greater value for an investment. The PFS finance model implements evidence-based interventions using capital from investors who only receive a return on their investment from the government if agreed-upon, measurable outcomes are achieved. This paper discusses the current landscape regarding social impact bonds in the U.S., and their potential and challenges in addressing serious health and social problems. The paper presents an analysis of a number of social science issues that are fundamental to the potential for social impact bonds to successfully address social inequalities in health and social welfare. This includes: a) the economics of the intervention and a potential public payout; b) organizational and management issues in intervention implementation; c) evaluation research design and methods; d) legal/regulatory issues in public payouts to investors; e) ethical issues in the design of social impact bond deals and their evaluation; and f) political issues. Despite significant challenges in the U.S. context, there is great potential for social impact bonds as a type of social impact investing to encourage private investments in evidence-based interventions that address important public health and social problems in underserved populations and provide a return on investment.

Keywords: pay for success, public/private partnerships, social impact bonds, social impact investing

Procedia PDF Downloads 270

Authors: Fabio T. Costa, Sergio E. Moya, Marcelo H. Sousa

Abstract:

Nanocomposites designed by embedding magnetic nanoparticles into a polymeric matrix stand out as ideal magnetic-hybrid and magneto-responsive materials as sorbents for removal of pollutants in environmental applications. Covalent coupling is often desired for the immobilization of species on these nanocomposites, in order to keep them permanently bounded, not desorbing or leaching over time. Moreover, unwanted adsorbates can be separated by successive washes/magnetic separations, and it is also possible to recover the adsorbate covalently bound to the nanocomposite surface through detaching/cleavage protocols. Thus, in this work, we describe the preparation and characterization of highly-magnetizable chloromethylated polystyrene-based nanocomposite beads for selective covalent coupling in environmental applications. For synthesis optimization, acid resistant core-shelled maghemite (γ-Fe₂O₃) nanoparticles were coated with oleate molecules and directly incorporated into the organic medium during a suspension polymerization process. Moreover, the cross-linking agent ethylene glycol dimethacrylate (EGDMA) was utilized for co-polymerization with the 4-vinyl benzyl chloride (VBC) to increase the resistance of microbeads against leaching. After characterizing samples with XRD, ICP-OES, TGA, optical, SEM and TEM microscopes, a magnetic composite consisting of ~500 nm-sized cross-linked polymeric microspheres embedding ~8 nm γ-Fe₂O₃ nanoparticles was verified. This nanocomposite showed large room temperature magnetization (~24 emu/g) due to the high content in maghemite (~45 wt%) and resistance against leaching even in acidic media. Moreover, the presence of superficial chloromethyl groups, probed by FTIR and XPS spectroscopies and confirmed by an amination test can selectively adsorb molecules through the covalent coupling and be used in molecular separations as shown for the selective removal of 4-aminobenzoic acid from a mixture with benzoic acid.

Keywords: nanocomposite, magnetic nanoparticle, covalent separation, pollutant removal

Procedia PDF Downloads 78