Mechanisms on electrical breakdown strength increment of polyethylene by acetophenone and its analogues addition: a theoretical study.


:A theoretical investigation is completed on the mechanism of electrical breakdown strength increment of polyethylene. It is shown that it is one of the most important factors for increasing electrical breakdown strength of polyethylene through keto-enol isomerization of acetophenone and its analogues at the ground state S0 and the lowest triplet state T1. The minimum structures and transition states of the keto- and the enol-tautomer of acetophenone and its analogues at the S0 and T1 states are obtained at the B3LYP/6-311+G(d,p) level, as well as the harmonic vibration frequencies of the equilibrium geometries and the minimum energy path (MEP) by the intrinsic reaction coordinate (IRC) theory at the same level. The two C-C bond cleavage reaction channels have been identified in acetophenone. The calculated results show that the energy barriers of keto-enol isomerization of acetophenone and its analogues at S0 and T1 states are much smaller than the average C-C bond energy of polyethylene, and the acetophenone doping or bond linked into polyethylene can increase the electrical breakdown strength and inhibit polyethylene electrical tree initiation and aging.


J Mol Model


Zhang H,Shang Y,Zhao H,Han B,Li Z




Has Abstract


2013-10-01 00:00:00












  • Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions.

    abstract::The thermally allowed electrocyclic reaction syn-cyclophanediene (CPD) to dihydropyrene (DHP) was compared with the disallowed thermal electrocyclic reaction in anti CPD through density functional theory (DFT) calculations at the B3LYP/6-31 + G(d) level. Moreover, the results were also compared with the electrocycliza...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Saima B,Khan A,Nisa RU,Mahmood T,Ayub K

    更新日期:2016-04-01 00:00:00

  • In-silico studies on DegP protein of Plasmodium falciparum in search of anti-malarials.

    abstract::Despite encouraging progress over the past decade, malaria caused by the Plasmodium parasite continues to pose an enormous disease burden and is one of the major global health problems. The extreme challenge in malaria management is the resistance of parasites to traditional monochemotherapies like chloroquine and sul...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Sharma D,Soni R,Patel S,Joshi D,Bhatt TK

    更新日期:2016-09-01 00:00:00

  • dockYard--a repository to assist modeling of protein-protein docking.

    abstract::In the absence of interlogs, building docking models is a time intensive task, involving generation of a large pool of docking decoys followed by refinement and screening to identify near native docking solutions. This limits the researcher interested in building docking methods with the choice of benchmarking only a ...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Mitra P,Pal D

    更新日期:2011-03-01 00:00:00

  • Metastable region of phase diagram: optimum parameter range for processing ultrahigh molecular weight polyethylene blends.

    abstract::Numerous studies suggest that two-phase morphology and thick interface are separately beneficial to the viscosity reduction and mechanical property maintainence of the matrix when normal molecular weight polymer (NMWP) is used for modification of ultrahigh molecular weight polyethylene (UHMWPE). Nevertheless, it is ve...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Gai JG,Zuo Y

    更新日期:2012-06-01 00:00:00

  • Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2.

    abstract::Using density functional theory (DFT) and molecular dynamics (MD), we studied the interaction of a titanium atom with a half of a C60 fullerene (i.e., C30), formed from the corannulene structure with a pentagonal base. We considered atmospheric pressure and 300 K. We found that the most stable adsorption of the titani...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Canales M,Ramírez-de-Arellano JM,Magana LF

    更新日期:2016-09-01 00:00:00

  • Studying the chemical reactivity properties of the target tumor-environment tripeptides NGR (asparagine-glycine-arginine) and RGD (arginine-glycine-aspartic acid) in their interactions with tamoxifen through conceptual density functional theory.

    abstract::Here, we report theoretical research into the interaction of the drug tamoxifen drug with tripeptides found in the tumor environment-specifically, asparagine-glycine-arginine (NGR) and arginine-glycine-aspartic acid (RGD). Reactivity parameters of these tripeptides were calculated and their intrinsic reactivities and ...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Landeros-Martínez LL,Glossman-Mitnik D,Flores-Holguín N

    更新日期:2018-11-09 00:00:00

  • Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSi n (n = 12-20).

    abstract::The total energies, growth patterns, equilibrium geometries, relative stabilities, hardnesses, intramolecular charge transfer, and magnetic moments of HoSi n (n = 12-20) clusters have been reexamined theoretically using two different density functional schemes in combination with relativistic small-core Stuttgart effe...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Hou L,Yang J,Liu Y

    更新日期:2016-08-01 00:00:00

  • Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges.

    abstract::Models of the hydrogenoxalate (bioxalate, charge -1) and oxalate (charge -2) anions were developed for classical molecular dynamics (CMD) simulations and parametrized against ab initio molecular dynamics (AIMD) data from our previous study (Kroutil et al. (2016) J Mol Model 22:210). The interactions of the anions with...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Kroutil O,Předota M,Kabeláč M

    更新日期:2017-10-28 00:00:00

  • Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios.

    abstract::A molecular dynamics method was employed to study the binding energies associated with the cocrystallization (at selected crystal planes) of either 1,3,5-triamino-2,4,6-trinitro-benzene (TATB), 1,1-diamino-2,2-dinitroethylene, 3-nitro-1,2,4-triazol-5-one (TATB, FOX-7, and NTO, respectively, all of which are explosives...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Song KP,Ren FD,Zhang SH,Shi WJ

    更新日期:2016-10-01 00:00:00

  • Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine.

    abstract::Ergothioneine (2-mercaptohistidine trimethylbetaine) is a very stable natural compound largely present in cells and tissues of plants and mammals. The biological role of ET is still incompletely understood but its antioxidant properties are well assessed experimentally. However, no theoretical study had been performed...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Lespade L

    更新日期:2019-10-26 00:00:00

  • A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide.

    abstract::This paper investigates the thermodynamics of gas-phase CO(2) cascade uptake-reactions in the form of carbonate or monomethylcarbonate anions in the host cavity of various dinuclear octa-azacryptates of m-CH(2)C(6)H(4)CH(2) and 2,5-furano-spaced hosts, L (1) and L (2) cryptands, using density functional theory (DFT). ...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: El-Hendawy MM,English NJ,Mooney DA

    更新日期:2011-12-01 00:00:00

  • Adsorption of CO molecule on AlN nanotubes by parallel electric field.

    abstract::The behavior of the carbon monoxide (CO) adsorbed on the external surface of H-capped (6,0) zigzag single-walled aluminum nitride nanotube (AlNNT) was studied using parallel and transverse electric field (strengths 0-140 × 10(-4) a.u.) and density functional calculations. The calculated adsorption energies of the CO/A...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Peyghan AA,Baei MT,Hashemian S,Torabi P

    更新日期:2013-02-01 00:00:00

  • Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4-n Y n (n = 0-4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds.

    abstract::The nuclear magnetic shieldings of Si, Ge, and Sn in MH(4-n) Y(n) (M = Si, Ge, Sn; Y = F, Cl, Br, I and n = 1-4) molecular systems are highly influenced by the substitution of one or more hydrogens by heavy-halogen atoms. We applied the linear response elimination of small components (LRESC) formalism to calculate tho...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Maldonado AF,Aucar GA,Melo JI

    更新日期:2014-09-01 00:00:00

  • A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift.

    abstract::We present a theoretical investigation of the electric properties of two kinds of one-dimensional lithium bonded chains: (NC-Li)n and (NC-CC-Li)n (n = 1-8). The resulting (NC-Li)n and (NC-CC-Li)n were found to exhibit enhanced first hyperpolarizabilities (β 0) with increasing n, and a slight change in the absorption m...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Ma F,Bai D,Xu H

    更新日期:2014-12-01 00:00:00

  • Molecular modeling and biophysical analysis of the c-MYC NHE-III1 silencer element.

    abstract::G-Quadruplex and i-Motif-forming sequences in the promoter regions of several oncogenes show promise as targets for the regulation of oncogenes. In this study, molecular models were created for the c-MYC NHE-III(1) (nuclease hypersensitivity element III(1)) from two 39-base complementary sequences. The NHE modeled her...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Cashman DJ,Buscaglia R,Freyer MW,Dettler J,Hurley LH,Lewis EA

    更新日期:2008-02-01 00:00:00

  • A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes.

    abstract::The impact of a variety of modern computational methods on the structure of biologically relevant zinc complexes is studied. Different density functionals and a Hartree-Fock-based method, scalar-relativistic effects, and basis set integration grid choices, among others, are assessed for set of high-resolution crystall...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Savasci G,Borges-Martínez M,Berger RJF,Ochsenfeld C,Mera-Adasme R

    更新日期:2019-08-09 00:00:00

  • Computational study of Th(4+) and Np(4+) hydration and hydrolysis of Th(4+) from first principles.

    abstract::The aqueous solvation of Th and Np in the IV oxidation state was examined using cluster models generated by Monte Carlo simulations and density functional theory embedded within the COSMO continuum model to approximate the effect of bulk water. Our results suggest that the coordination number (CN) for both Th(IV) and ...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Amador DH,Sambrano JR,Gargano R,de Macedo LG

    更新日期:2017-03-01 00:00:00

  • Structure and energetics of small iron clusters.

    abstract::Electronic properties of Fe(2-10) clusters and their ions are described by an all-electron ab initio density functional theory computational analysis using the Handy's OPTX exchange and the gradient-corrected correlation functional of Perdew, Burke and Ernzerhof with a triple-zeta valence basis set plus polarization f...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Cervantes-Salguero K,Seminario JM

    更新日期:2012-09-01 00:00:00

  • Electronic properties of neuroleptics: ionization energies of benzodiazepines.

    abstract::Vertical ionization energies (VIEs) of medazepam, nordazepam and their molecular subunits have been calculated using the electron propagator method in the P3/CEP-31G* approximation. Vertical electron affinities (VEAs) have been obtained with a ∆SCF procedure at the DFT-B3LYP/6-31+G* level of theory. Excellent correlat...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Millefiori S,Alparone A

    更新日期:2011-02-01 00:00:00

  • Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in Enterobacteriaceae.

    abstract::The effects of different monoterpenes and 2-cyclohexen-1-one on the antibacterial activity of nitrofurantoin against resistant Enterobacter cloacae, were compared and the minimal structural component of monoterpene required for the highest level of resistance-modulating activity was determined. Subinhibitory concentra...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Shahverdi AR,Mirzaie S,Rafii F,Kakavand M,Foroumadi A

    更新日期:2015-08-01 00:00:00

  • Molecular modeling of noncompetitive antagonists of the NMDA receptor: proposal of a pharmacophore and a description of the interaction mode.

    abstract::Since the three-dimensional structure of the NMDA receptor has not been determined experimentally, indirect computer-assisted molecular modeling techniques appear to be of great usefulness in the characterization of the common pharmacophore of all NMDA receptor noncompetitive antagonists, despite their structural diff...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Elhallaoui M,Laguerre M,Carpy A,Ouazzani FC

    更新日期:2002-02-01 00:00:00

  • An analysis of hydrophobic interactions of thymidylate synthase with methotrexate: free energy calculations involving mutant and native structures bound to methotrexate.

    abstract::Since the human body for many reasons can adapt and become resistant to drugs, it is important to develop and validate computer aided drug design (CADD) methods that could help predict binding affinity changes that can result from these resistant enzymes. The free energy perturbation (FEP) methodology is the most accu...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Reddy RN,Mutyala RR,Aparoy P,Reddanna P,Reddy MR

    更新日期:2010-02-01 00:00:00

  • Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces.

    abstract::We use density functional theory-based calculations to study structural, electronic, and magnetic properties of two key reaction intermediates on a hematite, [Formula: see text]-Fe2O3, photoanode during the solar-driven water splitting reaction. Both intermediates contain an oxygen atom bonded to a surface iron atom. ...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Poaty LT,Ulman K,Seriani N,M'Passi-Mabiala B,Gebauer R

    更新日期:2018-09-18 00:00:00

  • A DFT study of the Al₂Cl₆-catalyzed Friedel-Crafts acylation of phenyl aromatic compounds.

    abstract::The reaction pathways of several Friedel-Crafts acylations involving phenyl aromatic compounds were studied using density functional theory. The reactions were related to the Friedel-Crafts polycondensation of polyaryletherketones. In particular, the acylation of benzene with benzoyl chloride to form benzophenone and ...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Melissen ST,Tognetti V,Dupas G,Jouanneau J,Lê G,Joubert L

    更新日期:2013-11-01 00:00:00

  • Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate.

    abstract::The electron transport of the 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate (S-FNPPB-o) molecule assembled in two Au (111) electrodes, was studied using two approaches: in the first approximate approach an electric field was applied to the pure molecule attached to two thiolate ends fi...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Serrato-Villegas L,Gallo M,Delgado-Ríos M,Romero MT,Glossman-Mitnik D

    更新日期:2012-02-01 00:00:00

  • Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound.

    abstract::The B3LYP/6-31G (d) method of density functional theory (DFT) was used to study molecular geometry, electronic structure, infrared spectrum (IR) and thermodynamic properties. The heat of formation (HOF) and calculated density were estimated to evaluate the detonation properties using Kamlet-Jacobs equations. Thermal s...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Zhao GZ,Lu M

    更新日期:2013-01-01 00:00:00

  • In-silico analysis of the structure and binding site features of an α-expansin protein from mountain papaya fruit (VpEXPA2), through molecular modeling, docking, and dynamics simulation studies.

    abstract::Fruit softening is associated to cell wall modifications produced by a set of hydrolytic enzymes and proteins. Expansins are proteins with no catalytic activity, which have been associated with several processes during plant growth and development. A role for expansins has been proposed during softening of fruits, and...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Gaete-Eastman C,Morales-Quintana L,Herrera R,Moya-León MA

    更新日期:2015-05-01 00:00:00

  • Theoretical studies of structure, energetics and properties of Ca²⁺ complexes with alizarin glucoside.

    abstract::The effective dissolution of calcium oxalate, the main component of kidney stones, is important in the treatment of nephrolithisis. Polyphenol glycosides constitute compounds supporting dissolution and inhibition of formation of stones. These moieties possess oxygen atoms which can interact with calcium cations. Densi...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Toczek D,Kubas K,Turek M,Roszak S,Gancarz R

    更新日期:2013-10-01 00:00:00

  • 3D-QSAR studies of orvinol analogs as kappa-opioid agonists.

    abstract::Orvinols are potent analgesics that target opioid receptors. However, their analgesic mechanism remains unclear and no significant preference for subtype opioid receptor has been achieved. In order to find new orvinols that target the kappa-receptor, comparative 3D-QSAR studies were performed on 26 orvinol analogs usi...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Li W,Tang Y,Xie Q,Sheng W,Qiu ZB

    更新日期:2006-09-01 00:00:00

  • Theoretical studies on identity S(N)2 reactions of lithium halide and methyl halide: a microhydration model.

    abstract::Reactions of lithium halide (LiX, X = F, Cl, Br and I) and methyl halide (CH₃X, X = F, Cl, Br and I) have been investigated at the B3LYP/6-31G(d) level of theory using the microhydration model. Beginning with hydrated lithium ion, four or two water molecules have been conveniently introduced to these aqueous-phase hal...

    journal_title:Journal of molecular modeling

    pub_type: 杂志文章


    authors: Zheng S,Xiong Y,Wang J

    更新日期:2010-12-01 00:00:00