scholarly journals Modified organophosphorus fire retardant with low toxicity/high flame retardancy using the pharmacophore model associated with Mamdani fuzzy inference approach

2020 ◽  
Vol 477 (23) ◽  
pp. 4655-4674
Author(s):  
Jiawen Yang ◽  
Yilin Hou ◽  
Qing Li ◽  
Yu Li
Keyword(s):  
Flame Retardant ◽  
Flame Retardancy ◽  
Density Functional ◽  
Fuzzy Inference ◽  
Reproductive Toxicity ◽  
Pharmacophore Model ◽  
Fire Retardant ◽  
3D Qsar ◽  
Comprehensive Model ◽  
Low Toxicity

The bi-directional selective low toxicity/high flame retardancy organophosphorus fire retardants (OPFRs) derivatives were designed by a comprehensive effect 3D quantitative structure-activity relationship (QSAR) pharmacophore model, and the toxicity and flame retardancy mechanism of OPFR derivatives were explored. The 3D-QSAR comprehensive pharmacophore model was constructed using the toxicity/flame retardancy comprehensive evaluation values of OPFRs for molecular modifications, which were obtained by the Mamdani fuzzy inference approach. The environment-friendly OPFR derivatives (CDPP-F, CDPP-NO2, TPHP-F, TDCIPP-CH2CH3, and TDCIPP-Br) with high flame retardancy showed significantly reduced multi-toxicity effects (biotoxicity, reproductive toxicity, and neurotoxicity) in the comprehensive model. The spatial overlapping volumes of the toxicity/flame retardancy comprehensive effect model with the toxic effect and with flame retardant effect were 1 : 1. The trend (1 : 1) was similar to the degree of improvement of toxicity and flame retardancy of the OPFR derivatives. The toxicity and flame retardancy were decreased by more than 50%. This indicated that the spatial overlapping volumes in the comprehensive model with the toxic and flame retardant mono-models have significant effects. Based on the 2D-QSAR model, molecular docking, and density functional theory, it was found that, in molecular modification, the introduction of electronegative groups to improve the electronic parameters (q+) can reduce the toxicity of OPFRs. An increase in the bond length and bond angle of the molecular side chain increased the steric parameter (MR) that improved the molecular flame retardancy of OPFRs.

scholarly journals Flame-retardancy and smoke suppression characteristics of bamboo impregnated with silicate-intercalated calcium aluminum hydrotalcates

BioResources ◽  
2020 ◽  
Vol 16 (1) ◽  
pp. 1311-1324
Author(s):  
Yating Hua ◽  
Chungui Du ◽  
Huilong Yu ◽  
Ailian Hu ◽  
Rui Peng ◽  
...  
Keyword(s):  
Heat Release ◽  
Flame Retardant ◽  
Flame Retardancy ◽  
Flame Retardants ◽  
Mass Loss Rate ◽  
Fire Retardant ◽  
Smoke Suppression ◽  
Cone Calorimetry ◽  
Before And After ◽  
Carbon Monoxide Yield

Flame-retardant silicate-intercalated calcium aluminum hydrotalcites (CaAl-SiO3-LDHs) were synthesized to treat bamboo for retardancy, to overcome the bamboo’s flammability and reduce the production of toxic smoke during combustion. The microstructure, elemental composition, flame retardancy, and smoke suppression characteristics of the bamboo before and after the fire-retardant treatment with different pressure impregnation were studied using a scanning electron microscope (SEM), elemental analysis (EDX), and cone calorimetry. It was found that CaAl-SiO3-LDHs flame retardants can effectively fill and cover the cell wall surface and the cell cavity of bamboo without damaging the microstructure. As compared to the non-flame-retardant bamboo, the heat release rate (HRR) of the CaAl-SiO3-LDHs flame-retardant bamboo was significantly reduced, the total heat release (THR) decreased by 31.3%, the residue mass increased by 51.4%, the time to ignition (TTI) delay rate reached 77.8%, the mass loss rate (MLR) decreased, and the carbon formation improved. Additionally, as compared to the non-flame-retardant bamboo, the total smoke release (TSR) of the CaAl-SiO3-LDHs flame-retardant bamboo decreased by 38.9%, and the carbon monoxide yield (YCO) approached zero. Thus, the CaAl-SiO3-LDHs flame-retardant bamboo has excellent flame-retardancy and smoke suppression characteristics.

Synthesis of a Flame Retardant and Hydrophobic Epoxy Resin with Multiple Elements Synergistic Effect for Tunnel Seepage Prevention Application

2020 ◽  
Vol 842 ◽  
pp. 314-325
Author(s):  
Bin Lin
Keyword(s):  
Flame Retardant ◽  
Epoxy Resin ◽  
Flame Retardancy ◽  
Oxygen Index ◽  
Fire Retardant ◽  
Practical Application ◽  
Water Contact ◽  
Limiting Oxygen Index ◽  
New Perspective ◽  
Grouting Materials

Epoxy resin (EP) mortar usually used to repair the cracking of concrete structure under damp environment, but EP is extremely flammable, thus it’s extremely imperative to design a novel multifunction EP grouting materials with flame retardancy and waterproofness for the practical application. Targeting ingenious decoration of EP grouting materials, multiple flame retardant elements (phosphorus, nitrogen and fluorine) are concurrently introduced into a fire retardant and the fire retardant defined as DDM-FNP. The obtained DDM-FNP/EP grouting composite possess high thermal stability, flame retardancy and hydrophobicity. The limiting oxygen index (LOI) value of DDM-FNP/EP composites has a significant improve, which is increased from 26.7 (EP-0) to 35.8 (EP-4). Composites with more than 10 wt% of DDM-FNP could pass UL-94 V-0 rating without dripping. Compared with EP-0, the PHRR and THR of EP-4 are decreased by 31.1% and 21.6%, respectively. In addition, due to the introduction of the F element, the water contact angle of EP composites is changed from 75.2° (hydrophilicity) to 98.6° (hydrophobicity) after the introduction of a certain amount of DDM-FNP flame retardant. Therefore, this work provide a new perspective to design a multifunction EP grouting composite and improve the value of practical application on seepage prevention of tunnel.

scholarly journals A Review on Synthesis, Structural, Flame Retardancy and Dielectric Properties of Hexasubstituted Cyclotriphosphazene

Polymers ◽  
2021 ◽  
Vol 13 (17) ◽  
pp. 2916
Author(s):  
Siti Nur Khalidah Usri ◽  
Zuhair Jamain ◽  
Mohamad Zul Hilmey Makmud
Keyword(s):  
Dielectric Properties ◽  
Nitrogen Atom ◽  
Flame Retardant ◽  
Flame Retardancy ◽  
High Potential ◽  
Research Development ◽  
Electrical Field ◽  
Active Elements ◽  
Good Ability ◽  
Low Toxicity

Hexachlorocyclotriphosphazene is a ring compound consisting of an alternating phosphorus and nitrogen atom with two chlorine substituents attached to the phosphorus atom. The six chlorine atoms attached to this cyclo compound can be substituted with any different nucleophile that leads to changes in different chemical and physical properties. The major topics that were investigated in this research are the flame retardancy and dielectric properties of cyclotriphosphazene compounds. Cyclotriphosphazene compounds have high potential to act as a flame retardant, and this compound consists of two active elements attributed to its high flame-retardant character. This compound also demonstrated good ability as a flame retardant due to its low toxicity and less smoke produced. In addition, cyclotriphosphazene compounds were also investigated for their dielectric properties. Cyclotriphosphazene has high potential in the electrical field since it has dielectric properties that can be widely studied in the investigation of any potential application. This review presented literature studies focused on recent research development and studies in the field of cyclotriphosphazene that focused on synthesis, structural, flame retardancy, and dielectric properties of hexachlorocyclotriphosphazene compounds.

Investigation of Drug Interaction Potentials and Binding Modes on Direct Renin Inhibitors: A Computational Modeling Studies

2019 ◽  
Vol 16 (8) ◽  
pp. 919-938 ◽  
Author(s):  
Lakshmanan Loganathan ◽  
Karthikeyan Muthusamy
Keyword(s):  
Density Functional ◽  
Pharmacophore Model ◽  
3D Qsar ◽  
Qsar Model ◽  
Dynamics Simulation ◽  
Binding Modes ◽  
Organ Protection ◽  
Renin Inhibitors ◽  
Direct Renin Inhibitors ◽  
Structure Activity

Background: Hypertension is one of the key risk factors for cardiovascular disease, it is regulated through Renin Angiotensin Aldosterone System (RAAS) cascade. Renin catalyzes the initial rate-limiting step in RAAS system, that influences the synthesis of angiotensin I from precursor angiotensin. Renin inhibition could be a potential step for the blood pressure lowering mechanism as well as for organ protection. Methods: In order to understand the structure-activity association of direct renin inhibitors (DRIs), we have carried out three-dimensional quantitative structure activity relationship (3D-QSAR), molecular docking studies and Density Functional Theory (DFT) analysis to identify the attractive compounds. Five-point pharmacophore model of one acceptor, three hydrophobic groups and one aromatic ring was chosen for the dataset of 40 compounds. Results: The generated 3D-QSAR model shows that the alignment has a good correlation coefficient for the training set compounds, which comprise the value of R2 = 0.96, SD = 0.1, and F = 131.3. The test compounds had Q2 = 0.91, RMSE = 0.25, and Pearson-R = 0.97, which describes the predicted model was reliable. Discussion: External validations were carried out to validate the predicted QSAR model. Further, the significant compounds were studied using different in silico approaches in order to explore the difference in the atomic configuration and binding mechanism of the identified compounds. Conclusion: The molecular dynamics simulation of the complex was analyzed and confirmed the stability of the compounds in the protein. The outcome of the result could be useful to improve the safety and efficacy of DRIs that can be projected to clinical trials.

Synthesis and characterization of flame-retardant-wrapped carbon nanotubes and its flame retardancy in epoxy nanocomposites

2021 ◽  
pp. 096739112110245
Author(s):  
Jiangbo Wang
Keyword(s):  
Carbon Nanotubes ◽  
Heat Release ◽  
Flame Retardant ◽  
Flame Retardancy ◽  
Total Heat Release ◽  
Pristine Cnts ◽  
Peak Heat Release Rate ◽  
Ep Matrix ◽  
Better Than

A novel phosphorus-silicon containing flame-retardant DOPO-V-PA was used to wrap carbon nanotubes (CNTs). The results of FTIR, XPS, TEM and TGA measurements exhibited that DOPO-V-PA has been successfully grafted onto the surfaces of CNTs, and the CNTs-DOPO-V-PA was obtained. The CNTs-DOPO-V-PA was subsequently incorporated into epoxy resin (EP) for improving the flame retardancy and dispersion. Compared with pure EP, the addition of 2 wt% CNTs-DOPO-V-PA into the EP matrix could achieve better flame retardancy of EP nanocomposites, such as a 30.5% reduction in peak heat release rate (PHRR) and 8.1% reduction in total heat release (THR). Furthermore, DMTA results clearly indicated that the dispersion for CNTs-DOPO-V-PA in EP matrix was better than pristine CNTs.

An overview of alginates as flame-retardant materials: Pyrolysis behaviors, flame retardancy, and applications

2021 ◽  
Vol 260 ◽  
pp. 117827
Author(s):  
Ying-Jun Xu ◽  
Lian-Yi Qu ◽  
Yun Liu ◽  
Ping Zhu
Keyword(s):  
Flame Retardant ◽  
Flame Retardancy

scholarly journals Dual UV-Thermal Curing of Biobased Resorcinol Epoxy Resin-Diatomite Composites with Improved Acoustic Performance and Attractive Flame Retardancy Behavior

2021 ◽  
Vol 2 (1) ◽  
pp. 24-48
Author(s):  
Quoc-Bao Nguyen ◽  
Henri Vahabi ◽  
Agustín Rios de Anda ◽  
Davy-Louis Versace ◽  
Valérie Langlois ◽  
...  
Keyword(s):  
Heat Release ◽  
Flame Retardant ◽  
Epoxy Resin ◽  
Flame Retardancy ◽  
Sound Absorption ◽  
Flexural Modulus ◽  
Construction Materials ◽  
Acoustic Properties ◽  
Low Frequencies ◽  
Compacting Pressure

This study has developed novel fully bio-based resorcinol epoxy resin–diatomite composites by a green two-stage process based on the living character of the cationic polymerization. This process comprises the photoinitiation and subsequently the thermal dark curing, enabling the obtaining of thick and non-transparent epoxy-diatomite composites without any solvent and amine-based hardeners. The effects of the diatomite content and the compacting pressure on microstructural, thermal, mechanical, acoustic properties, as well as the flame behavior of such composites have been thoroughly investigated. Towards the development of sound absorbing and flame-retardant construction materials, a compromise among mechanical, acoustic and flame-retardant properties was considered. Consequently, the composite obtained with 50 wt.% diatomite and 3.9 MPa compacting pressure is considered the optimal composite in the present work. Such composite exhibits the enhanced flexural modulus of 2.9 MPa, a satisfying sound absorption performance at low frequencies with Modified Sound Absorption Average (MSAA) of 0.08 (for a sample thickness of only 5 mm), and an outstanding flame retardancy behavior with the peak of heat release rate (pHRR) of 109 W/g and the total heat release of 5 kJ/g in the pyrolysis combustion flow calorimeter (PCFC) analysis.

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