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    Wyświetlanie 1-5 z 5
    Tytuł:
    Polymer Reinforced DNAN/RDX Energetic Composites: Interfacial Interactions and Mechanical Properties
    Autorzy:
    Qian, W.
    Chen, X.
    Luo, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/358170.pdf
    Data publikacji:
    2017
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    energetic composites
    dinitroanisole
    molecular dynamics
    interfacial interactions
    mechanical properties
    Opis:
    2,4-Dinitroanisole (DNAN) has excellent properties as a replacement for 1,3,5-trinitrotoluene (TNT) in melt-cast explosives, and the polymeric modifier used is critical to the mechanical modification of the DNAN/RDX energetic composite. In our research, the typical polymeric modifier acrolein-pentaerythritol resin (APER) was successfully added experimentally to the DNAN/RDX system, and the effects of interfacial interactions on the mechanical properties of these polymers in reinforcing the DNAN/RDX energetic composites were investigated by molecular dynamics simulations, scanning electron microscopy (SEM) and mechanical testing. The results showed that strong attractive interactions exist between the polymer and the explosives, wherein van der Waals forces were found to play the main role. The morphological micro-images also showed tight binding between the polymer/explosive interfaces, which supported the calculated strong interfacial interactions. The mechanical tests confirmed that adding the polymers can obviously reinforce the mechanical strength and toughness of DNAN/RDX systems. The above observations revealed that the cooperative effects of the APER polymer can help to reinforce the interfacial interactions and mechanical properties of DNAN/RDX composites, which is of importance in the formulation and mechanical evaluation of advanced energetic composites.
    Źródło:
    Central European Journal of Energetic Materials; 2017, 14, 3; 726-741
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Molecular dynamics study of the fracture of single layer buckled silicon monosulfide and germanium selenide
    Autorzy:
    Le, M.-Q
    Powiązania:
    https://bibliotekanauki.pl/articles/38629974.pdf
    Data publikacji:
    2022
    Wydawca:
    Instytut Podstawowych Problemów Techniki PAN
    Tematy:
    2D materials
    fracture
    molecular dynamics simulation
    mechanical properties
    Opis:
    Molecular dynamics simulations were conducted with the Stillinger–Weber potential at room temperature to study the mechanical properties and find the mode-I critical stress intensity factor of buckled two-dimensional (2D) hexagonal silicon mono-sulfide (SiS) and germanium selenide (GeSe) sheets. Uniaxial tensile tests were simulated for pristine and pre-cracked sheets. 2D Young’s modulus of SiS and GeSe are estimated at 38.3 and 26.0 N/m, respectively. Their 2D fracture strength is about 3.1–3.5 N/m. By using the initial crack length with the corresponding fracture stress, their mode-I critical stress intensity factor is estimated in the range from 0.19 through 0.22 MPapm. These values differ within 5% from those obtained by the surface energy and are very small compared to the reported fracture toughness of single-crystalline monolayer graphene.
    Źródło:
    Archives of Mechanics; 2022, 74, 1; 3-12
    0373-2029
    Pojawia się w:
    Archives of Mechanics
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Theoretical Predictions of Lattice Parameters and Mechanical Properties of Pentaerythritol Tetranitrate under the Temperature and Pressure by Molecular Dynamics Simulations
    Autorzy:
    Tan, J.J.
    Hu, C.
    Li, Y.
    Ge, N.
    Chen, T.
    Ji, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1033453.pdf
    Data publikacji:
    2017-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    molecular dynamics
    lattice parameter
    equation of state
    elasticity
    mechanical properties
    Opis:
    Molecular dynamics simulations with condensed-phase optimized molecular potentials for atomistic simulation studies force field are performed to investigate the structure, equation of state, and mechanical properties of high energetic material pentaerythritol tetranitrate. The equilibrium structural parameters, pressure-volume relationship and elastic constants at ambient conditions agree excellently with experiments. In addition, fitting the pressure-volume data to the Birch-Murnaghan or Murnaghan equation of state, the bulk modulus B₀ and its first pressure derivative B'₀ are obtained. Moreover, the elastic constants are calculated in the pressure range of 0-10 GPa at room temperature and in the temperature range of 200-400 K at the standard pressure, respectively. By the Voigt-Reuss-Hill approximation, the mechanical properties such as bulk modulus B, shear modulus G, and the Young modulus E are also obtained successfully. The predicted physical properties under temperature and pressure can provide powerful guidelines for the engineering application and further experimental investigations.
    Źródło:
    Acta Physica Polonica A; 2017, 131, 2; 318-323
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
    Autorzy:
    Nwachukwu, Anthony Chukwuemeka
    Winczewski, Szymon
    Powiązania:
    https://bibliotekanauki.pl/articles/1954600.pdf
    Data publikacji:
    2020
    Wydawca:
    Politechnika Gdańska
    Tematy:
    penta-graphene
    mechanical properties
    molecular dynamics
    penta-grafen
    właściwości mechaniczne
    dynamika molekularna
    Opis:
    Penta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3- bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the T05 potential by searching for its parameters giving a better reproduction of the structural and mechanical properties of the PG known from the ab initio calculations. We did this using Molecular Statics (MS) simulations and Neural Network (NN). Our test set consisted of the following structural properties: the lattice parameter a; the interlayer spacing h; two lengths of C-C bonds, d1 and d2 respectively; two valence angles, θ1 and θ2, respectively. We also examined the mechanical properties by calculating three elastic constants, C11, C12 and C66, and two elastic moduli, the Young’s modulus E and the Poisson’s ratio v. We used MS technique to compute the structural and mechanical properties of PG at T =0 K. The Neural Network used is composed of 2 hidden layers, with 20 and 10 nodes for the first and second layer, respectively. We used an Adams optimizer for the NN optimization and the Mean Squared Error as the loss function. We obtained inputs (about 80 000 different sets of potential parameters) for the Molecular Statics simulation by using randomly generated numbers. The outputs from these simulations became the inputs to our Neural Network. The Molecular Statics simulations were done with LAMMPS while the Neural Network and other computations were done with Python, Pytorch, Numpy, Pandas, GNUPLOT and Bash scripts. We obtained a parameterization which has a slightly better accuracy (lower relative errors of the calculated structural and mechanical properties) than the original parameterization.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2020, 24, 4; 299-333
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal
    Autorzy:
    Sun, T.
    Xiao, J. J.
    Ji, G. F.
    Zhao, F.
    Xiao, H. M.
    Powiązania:
    https://bibliotekanauki.pl/articles/358075.pdf
    Data publikacji:
    2016
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    CL-20/DNB co-crystal
    composite
    interactions
    mechanical properties
    molecular dynamics simulation
    Opis:
    Molecular dynamics (MD) simulation was conducted for a DNB (1,3-dinitrobenzene) crystal, a ε-CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane) crystal, a CL-20/DNB co-crystal and a CL-20/DNB composite. From the calculated maximum bond length (Lmax) of the N−NO2 trigger bond, the cohesive energy density (CED) and the binding energy (Ebind), it was found that the CL-20/DNB co-crystal is more insensitive than its composite. Its thermal stability is also better than that of its composite. The pair correlation function (PCF) analysis method was applied to investigate the interfaces between different molecular layers in the CL-20/DNB co-crystal, and in the composite. Additionally, the calculated mechanical data showed that the moduli of the CL-20/DNB co-crystal and its composite are smaller and their elastic elongation and ductility are better than those of the ε-CL-20 and DNB crystals.
    Źródło:
    Central European Journal of Energetic Materials; 2016, 13, 3; 677-693
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-5 z 5

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