scholarly journals Further discussion on the reaction behaviour of triallyl isocyanurate in the UV radiation cross-linking process of polyethylene: a theoretical study

2019 ◽  
Vol 6 (9) ◽  
pp. 182196
Author(s):  
Hui Zhang ◽  
Yan Shang ◽  
Hong Zhao ◽  
Xuan Wang ◽  
Baozhong Han ◽  
...  
Keyword(s):  
Uv Radiation ◽  
High Voltage ◽  
Density Functional ◽  
Isomerization Reaction ◽  
Cross Linking ◽  
Insulation Material ◽  
Functional Theory ◽  
Reaction Potential ◽  
Reaction Channels ◽  
Better Than

Further theoretical investigation on the reaction behaviour of triallyl isocyanurate (TAIC) in the UV radiation cross-linking process of polyethylene (PE) is accomplished by density functional theory for high voltage cable insulation materials. The reaction potential energy information of the 13 reaction channels at B3LYP/6–311 + G( d,p ) level are identified. These have been explored that the TAIC take part in the reaction behaviour on ground state during UV radiation cross-linking process and TAIC intra-molecular isomerization reaction itself. In addition, the results show that the effect of multiplication and acceleration for the cross-linking reaction of trimethylopropane trimethacrylate (TMPTMA) would be better than that of TAIC. It has further clarified the reasons why UV radiation cross-linking reaction of PE had been initiated by benzophenone (Bp), and the TAIC or TMPTMA needed to take part. The results obtained in the present study could directly guide both the optimization of UV radiation cross-linking PE process and the development of the insulation material of high-voltage cable in real application.

scholarly journals Theoretical Study on the Grafting Reaction of Maleimide to Polyethylene in the UV Radiation Cross-Linking Process

Polymers ◽  
2018 ◽  
Vol 10 (9) ◽  
pp. 1044
Author(s):  
Hui Zhang ◽  
Yan Shang ◽  
Hong Zhao ◽  
Chunyang Li ◽  
Xuan Wang ◽  
...  
Keyword(s):  
Uv Radiation ◽  
High Voltage ◽  
Energy Surface ◽  
Cross Linking ◽  
Cable Insulation ◽  
Practical Applications ◽  
Insulation Materials ◽  
Grafting Reaction ◽  
Reaction Potential ◽  
Reaction Channels

Theoretical investigation of the reaction of graft maleimide to polyethylene in the UV radiation cross-linking process is accomplished at the B3LYP/6-311+G(d,p) level for high-voltage cable insulation materials. The reaction potential energy surface of the nine reaction channels is identified. The results show that the N,N′-ethylenedimaleimide can connect two 4-methylheptane molecules and act as the cross-linking agent. The calculated reaction potential barrier of forming 4-methylheptane radical by maleimide is higher than that of maleic anhydride. The study is expected to provide a basis for optimizing the UV radiation cross-linking polyethylene process and development more than 500 kV high-voltage cable insulation materials in practical applications.

scholarly journals Theoretical study on the reaction of triallyl isocyanurate in the UV radiation cross-linking of polyethylene

RSC Advances ◽  
2017 ◽  
Vol 7 (59) ◽  
pp. 37095-37104 ◽  
Author(s):  
Hong Zhao ◽  
Junqi Chen ◽  
Hui Zhang ◽  
Yan Shang ◽  
Xuan Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Uv Radiation ◽  
Theoretical Investigation ◽  
High Voltage ◽  
Energy Surface ◽  
Theoretical Study ◽  
Cross Linking ◽  
Surface Information ◽  
Reaction Potential

Herein, a theoretical investigation on the reaction potential energy surface information of triallyl isocyanurate (TAIC) in the UV radiation cross-linking process of polyethylene is conducted at the B3LYP/6-311+G(d,p) level for the production of high voltage cable insulation materials.

scholarly journals Application of β-Phosphorylated Nitroethenes in [3+2] Cycloaddition Reactions Involving Benzonitrile N-Oxide in the Light of a DFT Computational Study

Organics ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 26-37
Author(s):  
Karolina Zawadzińska ◽  
Karolina Kula
Keyword(s):  
Density Functional ◽  
Reaction Path ◽  
Computational Study ◽  
Cyano Group ◽  
Cycloaddition Reactions ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Reaction Channels ◽  
One Step ◽  
Step Mechanism

The regiochemistry of [3+2] cycloaddition (32CA) processes between benzonitrile N-oxide 1 and β-phosphorylated analogues of nitroethenes 2a–c has been studied using the Density Functional Theory (DFT) at the M062X/6-31+G(d) theory level. The obtained results of reactivity indices show that benzonitrile N-oxide 1 can be classified both as a moderate electrophile and moderate nucleophile, while β-phosphorylated analogues of nitroethenes 2a–c can be classified as strong electrophiles and marginal nucleophiles. Moreover, the analysis of CDFT shows that for [3+2] cycloadditions with the participation of β-phosphorylatednitroethene 2a and β-phosphorylated α-cyanonitroethene 2b, the more favored reaction path forms 4-nitro-substituted Δ2-isoxazolines 3a–b, while for a reaction with β-phosphorylated β-cyanonitroethene 2c, the more favored path forms 5-nitro-substituted Δ2-isoxazoline 4c. This is due to the presence of a cyano group in the alkene. The CDFT study correlates well with the analysis of the kinetic description of the considered reaction channels. Moreover, DFT calculations have proven the clearly polar nature of all analyzed [3+2] cycloaddition reactions according to the polar one-step mechanism.

Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

2016 ◽  
Vol 18 (14) ◽  
pp. 9658-9665 ◽  
Author(s):  
Rafael B. Araujo ◽  
Sudip Chakraborty ◽  
Prabeer Barpanda ◽  
Rajeev Ahuja
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Redox Potential ◽  
Density Of States ◽  
High Voltage ◽  
Density Functional ◽  
Structure Evolution ◽  
Sodium Ions ◽  
Functional Theory

We have employed density functional theory to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)3 (M = Fe, Mn, Co and Ni).

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages

2016 ◽  
Vol 4 (46) ◽  
pp. 10919-10934 ◽  
Author(s):  
Khurshid Ayub
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Stability Boundary ◽  
Density Functional Theory Calculations ◽  
Boundary Crossing ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Better Than

Density functional theory calculations have been performed for alkali metal encapsulated X12Y12 nano-cages (X = B, Al and Y = N, P) to evaluate their stability, boundary crossing barriers and optical (linear and non-linear) properties.

Theoretical study on the radical reaction mechanism in the cross-linking process of polyethylene

RSC Advances ◽  
2015 ◽  
Vol 5 (110) ◽  
pp. 90343-90353 ◽  
Author(s):  
Hui Zhang ◽  
Yan Shang ◽  
Mingxia Li ◽  
Hong Zhao ◽  
Xuan Wang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
High Voltage ◽  
Theoretical Study ◽  
Breakdown Strength ◽  
Electrical Breakdown ◽  
Radical Reaction ◽  
Voltage Stabilizer ◽  
Cross Linking ◽  
Insulation Material ◽  
Electrical Breakdown Strength

The mechanism of the valerophenone voltage stabilizer for increasing the electrical breakdown strength of cross-linked polyethylene is expected to provide reliable information to prepare insulation material for high voltage cables up to 500 kV.

scholarly journals Theoretical Study of the Formation of Complexes Between CO and Nitrogen Heterocycles

2017 ◽  
Vol 59 (1) ◽  
Author(s):  
Adela Lemus-Santana ◽  
Elizabeth Hernández-Marín
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Nitrogen Heterocycles ◽  
Heterocyclic Ring ◽  
Acid Base ◽  
Functional Theory ◽  
Quadrupole Interactions ◽  
Potential Use ◽  
Better Than ◽  
Formation Of Complexes

A density functional theory study was performed to analyze the formation of complexes between CO<sub>2 </sub>and different nitrogen heterocycles such as imidazole, 2-methylimidazole, benzimidazole, and pyrazine. Two orientations of CO<sub>2</sub> were considered: in-plane and top-on with respect to the plane of the heterocyclic ring. The in-plane complexes are more stable than their top-on counterparts, most likely due to electrostatic and Lewis acid-base interactions. The strength of the intermolecular interactions in the top-on complexes can be related to a combination of dispersion, weak electrostatic, dipole-quadrupole and quadrupole-quadrupole interactions, and to some extent to the interactions where some charge transfer from the ring to CO<sub>2</sub> is involved. With respect to a potential use as CO<sub>2</sub> scrubbers, imidazole and its derivatives appear to be better than pyrazine.

scholarly journals Modelling IR Spectra of Sulfonated Polyether Ether Ketone (SPEEK) Membranes for Fuel Cells

2020 ◽  
Vol 850 ◽  
pp. 138-143
Author(s):  
Guntars Vaivars ◽  
Kristīne Krūkle-Bērziņa ◽  
Madara Markus
Keyword(s):  
Ir Spectra ◽  
Density Functional ◽  
Cross Linking ◽  
Experimental Ir ◽  
Functional Theory ◽  
Polyether Ether Ketone ◽  
Sulfonated Polyether Ether Ketone ◽  
Membrane Geometry ◽  
Ether Ketone ◽  
Speek Membrane

SPEEK (sulfonated polyether ether ketone) membranes have been prepared and characterized. The SPEEK membrane geometry and theoretical vibration spectra calculated using density functional theory (DFT) as depending from membrane chain length and polymer cross-linking. Analyzed the limitations of the method by comparing theoretical and experimental IR spectra.

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