当前位置： SCI文献检索 > JOURNAL OF MOLECULAR MODELING期刊下所有文献 > Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives--green and powerful oxidants for energetic materials.

Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives--green and powerful oxidants for energetic materials.

Abstract：

:A series of no-chlorine and oxygen-rich hydrazine derivatives (hydrazine modified with -NO₂ and NO₃(-) groups) was designed and optimized to obtain molecular geometries and electronic structures at density functional theory-B3PW91/6-311++G(3df,3pd) level. Some important properties such as bond dissociation enthalpy, density, natural bond orbitals, thermodynamic parameters, molecular orbital energy and burning rate were then calculated. The simulation results revealed that these compounds exhibit excellent performance, with significant superiority over traditional oxidants found in propellants.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Wang PC,Zhu ZS,Xu J,Zhao XJ,Lu M

doi

10.1007/s00894-013-1792-1

subject

Has Abstract

pub_date

2013-06-01 00:00:00

pages

2583-91

issue

6

eissn

1610-2940

issn

0948-5023

journal_volume

19

pub_type

杂志文章

相关文献

JOURNAL OF MOLECULAR MODELING文献大全
  • Re-examining the procedure for simulating polymer Tg using molecular dynamics.

    abstract：:In this work, the poly(ethylene oxide) bulk as one example has been iteratively heated and cooled back using MD simulations to examine the effects of thermal history on the resulting Tg. It is demonstrated that, after the system is equilibrated once at the high temperatures, the simulated Tg does not exhibit a systema...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-017-3439-0

    authors： Wu C

    更新日期：2017-08-22 00:00:00

  • The structure, properties, and nature of unconventional π halogen bond in the complexes of Al4(2-) and halohydrocarbons.

    abstract：:Quantum chemical calculations have been performed to study the all-metal π halogen bonding in Al(4)(2-)···halohydrocarbon complexes. The result shows the existence of the all-metal π halogen bond in the complexes. There are three interaction modes (top, corner, and side) between Al(4)(2-) and halohydrocarbon. The inte...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-011-1252-8

    authors： Li R,Li Q,Cheng J,Li W

    更新日期：2012-06-01 00:00:00

  • Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8.

    abstract：:Matrix metalloproteinase-8 (MMP-8) is the key mediator in initiating type I collagen degradation and is associated with rheumatoid arthritis. In the present study, a pharmacophore hypothesis was developed based on selective non zinc binding inhibitors of MMP-8. The pharmacophore hypothesis was refined manually and val...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-014-2191-y

    authors： Kalva S,Vinod D,Saleena LM

    更新日期：2014-05-01 00:00:00

  • Studies on filarial GST as a target for antifilarial drug development-in silico and in vitro inhibition of filarial GST by substituted 1,4-naphthoquinones.

    abstract：:Eleven 1,4-naphthoquinone analogues with different amino substitutions at position 3 of the quinone ring earlier reported for macrofilaricidal activity were selected and screened against purified cytosolic GST isolated from the bovine filarial worm Setaria digitata and IC(50) values were determined. Of the 11 compound...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-010-0952-9

    authors： Mathew N,Srinivasan L,Karunan T,Ayyanar E,Muthuswamy K

    更新日期：2011-10-01 00:00:00

  • Mechanistic insights into mode of actions of novel oligopeptidase B inhibitors for combating leishmaniasis.

    abstract：:Leishmaniasis is an endemic disease caused by infection with one of several different species of protozoan parasite Leishmania. Oligopeptidase B (OPB) is a serine peptidase which plays a vital role in survival of the Leishmania parasite in the host (human) macrophage and help in attaining complete virulence. Inhibitio...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-014-2099-6

    authors： Goyal S,Grover S,Dhanjal JK,Goyal M,Tyagi C,Chacko S,Grover A

    更新日期：2014-03-01 00:00:00

  • Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining.

    abstract：:Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined. ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-015-2652-y

    authors： Wedler HB,Pemberton RP,Lounnas V,Vriend G,Tantillo DJ,Wang SC

    更新日期：2015-05-01 00:00:00

  • A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives.

    abstract：:In this work, the structural, electronic, and optical features of quinoline derivatives were carried out by experiment and density functional theory (DFT). Our results show that a change in the substitution position of methyl group (CH3) gives rise to a decrease in the bandgap of quinoline derivatives from 2.75 to 2.5...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-020-04405-5

    authors： Kurban M,Sertbakan TR,Gündüz B

    更新日期：2020-05-11 00:00:00

  • Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations.

    abstract：:Colorectal cancer, which is considered one of the leading causes of mortality worldwide, develops through the formation of benign polyps on the inner colon or rectum wall. Truncations in adenomatous polyposis coli (APC) gene lead to the spread of the disease in the entire colon region when combined with the guanine nu...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-020-04467-5

    authors： Jadav SS,Macalino SJY,Alluri R

    更新日期：2020-07-16 00:00:00

  • A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals.

    abstract：:Molecular-dynamics (MD) simulations of urea crystals of different shapes (cubic, rectangular prismatic, and sheet) have been performed using our previously published force field for urea. This force field has been validated by calculating values for the cohesive energy, sublimation temperature, and melting point from ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-011-1336-5

    authors： Özpınar GA,Beierlein FR,Peukert W,Zahn D,Clark T

    更新日期：2012-08-01 00:00:00

  • Switching the conductance of a molecular junction using a proton transfer reaction.

    abstract：:A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstrate the feasibility of the mechanism, the tautomers [2,5-(4-hydroxypyridine)] and {2,5-[4(1H)-pyridone]} are considered. Employing a combin...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-014-2163-2

    authors： Hofmeister C,Härtle R,Rubio-Pons O,Coto PB,Sobolewski AL,Thoss M

    更新日期：2014-04-01 00:00:00

  • Docking study and binding free energy calculation of poly (ADP-ribose) polymerase inhibitors.

    abstract：:Recently, the massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed. The present study aimed to determine whether the MP-CAFEE method is useful for drug discovery research. In the drug discovery process, it is important for computational chemists t...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-010-0728-2

    authors： Ohno K,Mitsui T,Tanida Y,Matsuura A,Fujitani H,Niimi T,Orita M

    更新日期：2011-02-01 00:00:00

  • Protein subunit interfaces: A statistical analysis of hot spots in Sm proteins.

    abstract：:The distinguishing property of Sm protein associations is very high stability. In order to understand this property, we analyzed the interfaces and compared the properties of Sm protein interfaces with those of a test set, the Binding Interface Database (BID). The comparison revealed that the main differences between ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-010-0787-4

    authors： Stojanović SD,Zarić BL,Zarić SD

    更新日期：2010-11-01 00:00:00

  • Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O.

    abstract：:Ab initio (MP2) and DFT (B3LYP) calculations, using the cc-pVTZ and aug-cc-pVTZ basis sets, have been performed to characterize some stationary points on the ground state potential energy surface of the title molecules. Several properties as, for instance, relative energies, the barriers for NO rotation around the NN ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-011-1079-3

    authors： do Monte SA,de Andrade RB,Ventura E,de Santana SR

    更新日期：2012-01-01 00:00:00

  • A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum.

    abstract：:A density functional theory augmented by the long-range corrected hybrid density functional ωB97XD and 6-31G(d,p) basis set has been applied to generate sandwich structures consist of nanocomposites between graphene oxide and polyvinyl alcohol. We predicted the interaction energies and discuss the contribution of elec...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-020-04447-9

    authors： Gorb L,Ilchenko M,Leszczynski J

    更新日期：2020-06-25 00:00:00

  • Bonding analysis of the donor-acceptor sandwiches CpE-MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η⁵-C₅H₅).

    abstract：:The nature of E-M bonds in CpE-MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η (5)-C5H5) donor-acceptor sandwiches was studied using the atoms in molecules (AIM) theory, electron localization function (ELF), energy decomposition analysis (EDA), and natural bond orbital analysis (NBO) methods. Both topological and orbital an...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-014-2455-6

    authors： Huo S,Meng D,Zhang X,Meng L,Li X

    更新日期：2014-10-01 00:00:00

  • An investigation of folic acid-protein association sites and the effect of this association on folic acid self-assembly.

    abstract：:The contribution of folic acid (FA)-tryptophan interactions to FA-protein association was investigated in the context of using FA as a drug carrier in protein delivery systems. Bovine serum albumin (BSA) and indolicidin were used as model proteins in the study. The FA-BSA complex was characterized by using the Bradfor...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-015-2847-2

    authors： Gupta R,Kalita P,Patil O,Mohanty S

    更新日期：2015-12-01 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

    doi：10.1007/s00894-016-2948-6

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

    更新日期：2016-04-01 00:00:00

  • Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bonds.

    abstract：:The structure and electronic properties of the complexes formed by the interaction of imidazole and pyrazole with different BeXH(BeX2) (X = H, Me, F, Cl) derivatives have been investigated via B3LYP/6-311+G(3df,2p)//B3LYP/6-31+G(d,p) calculations. The formation of these azole:BeXH(BeX2) complexes is accompanied by a d...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-012-1682-y

    authors： Mó O,Yáñez M,Alkorta I,Elguero J

    更新日期：2013-10-01 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

    doi：10.1007/s00894-019-4139-8

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

    更新日期：2019-08-09 00:00:00

  • Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquids.

    abstract：:Using molecular dynamics simulations, we investigated the thermal stability and real-time denaturation of a model mini-protein in four solvents: (1) water, (2) 1-ethyl-3-methylimidazolium alaninate [EMIM][ALA] (5 mol% in water), (3) methioninate [EMIM][MET] (5 mol% in water), and (4) tryptophanate [EMIM][TRP] (5 mol% ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-016-3123-9

    authors： Chevrot G,Fileti EE,Chaban VV

    更新日期：2016-11-01 00:00:00

  • Investigation of the effect of the CAB/A3 system on HNIW-based PBXs using molecular dynamics.

    abstract：:The influences of the temperature and the BDNPA/BDNPF (A3) content on the mechanical properties of and the binding energies between hexanitrohexaazaisowurtzitane (HNIW) and cellulose acetate butyrate (CAB)/A3 were studied via molecular dynamics simulations. The morphology of HNIW in acetone was simulated using an atta...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-018-3670-3

    authors： Lan G,Jin S,Wang D,Li J,Lu Z,Jing B,Li L

    更新日期：2018-07-02 00:00:00

  • Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules.

    abstract：:In this paper, we assessed the quantum mechanical level of theory for prediction of linear and nonlinear optical (NLO) properties of push-pull organic molecules. The electric dipole moment (μ), mean polarizability ([Symbol: see text]α[Symbol: see text]) and total static first hyperpolarizability (βt) were calculated f...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-012-1644-4

    authors： Paschoal D,Santos HF

    更新日期：2013-05-01 00:00:00

  • Discovering the stacking landscape of a pyridine-pyridine system.

    abstract：:Extremely extensive calculations of potential energy surfaces for the parallel-displaced configuration of pyridine dimer systems have been carried out using a dispersion-corrected density functional. Instead of focusing on stationary geometries these calculations provide much deeper insight into the "landscape" of the...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-017-3496-4

    authors： Sierański T

    更新日期：2017-11-09 00:00:00

  • Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations.

    abstract：:Solar-assisted water splitting using photoelectrochemical cells (PECs) is one of the promising ways for the production of hydrogen to store renewable energy. Semiconducting materials are used as a key factor which controls the overall energy conversion efficiency in PECs. However, finding new semiconductors with appro...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-020-04397-2

    authors： Uğur Ş,Akbudak S,Kushwaha AK,Bayrak G

    更新日期：2020-05-15 00:00:00

  • Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins.

    abstract：:The relationship of Wiener's topochemical index-a distance based topochemical index, molecular connectivity topochemical index-an adjacency based topochemical index and eccentric connectivity topochemical index-an adjacency-cum-distance based topochemical index with sodium channel binding activity has been investigate...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-006-0134-y

    authors： Gupta M,Madan AK

    更新日期：2007-01-01 00:00:00

  • Rational redesign of a cation···π···π stacking at cardiovascular Fbw7-Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interaction.

    abstract：:The Fbw7-Skp1 complex is an essential component in the formation and development of the mammalian cardiovascular system; the complex interaction is mediated through binding of Skp1 C-terminal peptide (qGlu-peptide) to the F-box domain of Fbw7. By visually examining the crystal structure, we identified a typical cation...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-017-3456-z

    authors： Zhou J,Wang YS

    更新日期：2017-09-26 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

    doi：10.1007/s00894-017-3252-9

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

    更新日期：2017-03-01 00:00:00

  • Material identification for improving the strength of silica/SBR interface using MD simulations.

    abstract：:Comprehensive molecular dynamics simulations are conducted to identify material modifications which can improve strength and reduce hysteresis losses at the nanointerfaces formed between silica, silane coupling agent (SCA) and styrene-butadiene rubber (SBR), all of which are important ingredients of green tyres. Impro...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-020-04489-z

    authors： Joseph E,Swaminathan N,Kannan K

    更新日期：2020-08-17 00:00:00

  • Computational investigation of the adsorption of carbon dioxide onto zirconium oxide clusters.

    abstract：:A theoretical investigation of the adsorption of CO₂ onto ZrO₂ is presented. Various cluster models were used to mimic different basic and acidic sites on the surface. The method used was the density functional theory with the generalized gradient approximation and including Grimme's empirical model in order to proper...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-012-1486-0

    authors： Boulet P,Knöfel C,Kuchta B,Hornebecq V,Llewellyn PL

    更新日期：2012-11-01 00:00:00

  • Effect of the aminoacid composition of model α-helical peptides on the physical properties of lipid bilayers and peptide conformation: a molecular dynamics simulation.

    abstract：:The interaction of a model Lys flanked α-helical peptides K2-X24-K2, (X = A,I,L,L+A,V) with lipid bilayers composed of dimyristoylphosphatidylcholine (DMPC) and dipalmitoylphosphatidylcholine (DPPC) both, in a gel and in a liquid-crystalline state, has been studied by molecular dynamics simulations. It has been shown ...

    journal_title：Journal of molecular modeling

    pub_type： 杂志文章

    doi：10.1007/s00894-012-1550-9

    authors： Melicherčík M,Holúbeková A,Hianik T,Urban J

    更新日期：2013-11-01 00:00:00