{"entities":{"Q6711047":{"pageid":14429996,"ns":120,"title":"Item:Q6711047","lastrevid":54953272,"modified":"2026-01-31T00:47:41Z","type":"item","id":"Q6711047","labels":{"en":{"language":"en","value":"Extending a generic and fast coarse-grained molecular  dynamics model to examine the mechanical  behavior of grafted polymer nanocomposites: data set"}},"descriptions":{"en":{"language":"en","value":"Dataset published at Zenodo repository."}},"aliases":{},"claims":{"P31":[{"mainsnak":{"snaktype":"value","property":"P31","hash":"dae155fd0809a7906855cd4fa50dd7d71bed552b","datavalue":{"value":{"entity-type":"item","numeric-id":56885,"id":"Q56885"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q6711047$6ECA1166-1879-4A7D-80A7-8AB9C0EC3972","rank":"normal"}],"P1459":[{"mainsnak":{"snaktype":"value","property":"P1459","hash":"042e423a5bf04328e4a608f9c55abafa94033dd9","datavalue":{"value":"Abstract: from [1]   Polymer nanocomposites are an important class of materials for engineering applications due to their high versatility and good mechanical properties combined with low density. By directly attaching the polymer chains to the nanofillers, the so-called grafting, a better load transfer between matrix and filler is achieved, and, in addition, a better dispersion of the fillers is obtained. Both result in enhanced mechanical properties. Since experimental investigations on the nanoscale are extremely challenging, complementary numerical studies are needed to unravel the mechanical behavior of polymer nanocomposites. To this end, molecular dynamics is ideally suited since it captures the microstructure, but is also numerically expensive. Therefore, this contribution presents a fast coarse-grained molecular dynamics model for the investigation of the mechanical behavior of grafted polymer nanocomposites. For this purpose, we extend an existing model by grafting bonds, which allows us to compare the effect of untreated and grafted fillers directly. In particular, we investigate the influence of filler content, grafting degree, and filler size on the stiffness and strength of the polymer (grafted) nanocomposites. We conclude that the grafting bonds have little effect on the stiffness, while the strength is significantly improved compared to the untreated fillers, which is in agreement with the literature. The presented molecular dynamics model for polymer grafted nanocomposites provides the basis for further investigations, particularly of the crucial matrix-filler interphase. In addition, this contribution translates molecular dynamics insights into mechanical properties, which bridges the gap to the engineering scale and thus represents a step towards exploiting the full potential of polymer (grafted) nanocomposites.     Contact:  Maximilian Ries Institute of Applied Mechanics Friedrich-Alexander-Universitt Erlangen-Nrnberg Egerlandstr. 5 91058 Erlangen  Software:  All MD simulations were performed with LAMMPS [2,3], version: 29 Oct 2020 / 20201029  Compiled with Compiler: GNU C++ 4.8.5 20150623 (Red Hat 4.8.5-39) with OpenMP not enabled C++ standard: C++11  Active compile time flags: -DLAMMPS_GZIP -DLAMMPS_SMALLBIG  Installed packages: CLASS2, KSPACE, MANYBODY, MC, MOLECULE, MPIIO, OPT, VORONOI, USER-INTEL, USER-MISC, USER-MOLFILE, USER-NETCD  Polymer and polymer composite samples generated with self-avoiding random-walk algorithm [4]  Post-processing Matlab R2019b  License:  Creative Commons Attribution 4.0 International  Context:  Data set supplementing journal paper:  [1] M. Ries, S. Reber, P. Steinmann,  S. Pfaller, Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites, Forces in Mechanics, vol. 12, p. 100 207, 2023.  Content:  structure of data set:    04_Equilibration  folders containing the sample equilibration used in the presented parameter study     01_filler_content   variation of filler content   02_grafting_density   variation of grafting density   03_grafting_potential   variation of grafting potential   04_filler_size   variation of filler size   05_reference   reference samples without grafting      05_UT  folders containing the uniaxial tension simulations used in the presented parameter study     01_filler_content   variation of filler content   02_grafting_density   variation of grafting density   03_grafting_potential   variation of grafting potential   04_filler_size   variation of filler size   05_reference   reference samples without grafting       Each simulation directory contains:      lammps input file (*.in) of the specific simulation      data file (*.data) containing the initial sample configuration      input.prm: input parameters of the specific simulation (read by the input file)      meta.info: meta data of the specific simulation run      LAMMPS_out:  simulation results (lammps thermo_out) in tabulated form, an overview of columns is given below         thermo_out.Dat: raw output         thermo_out_SG.Dat: smoothed output (Savitzky-Golay filter)         thermo_out_STD.Dat: standard deviation of raw output          Output quantities (columns of *.Dat files): Please note that the normalized Lennard-Jones unit set is used, so all quantities are normalized to fundamental mass, length, energy, time and the Boltzmann constant. Thus all entries are unitless [1].      Step: time step      Time: time      TotEng: total energy      PotEng: potential energy      KinEng: kinetic energy      E_pair: pair energy      E_bond: bond energy      E_angle: angle energy      E_dihed: dihedral energy      Temp: temperature      Press: hydrostatic pressure      Pxx: xx component of pressure tensor      Pyy: yy component of pressure tensor      Pzz: zz component of pressure tensor      Pxy: xy component of pressure tensor      Pxz: xz component of pressure tensor      Pyz: yz component of pressure tensor      Volume: volume of simulation box      Lx: box length in x direction      Ly: box length in y direction      Lz: box length in z direction      Density: density      c_RG: radius of gyration scalar      c_RG[1]: squared radius of gyration tensor (xx component)      c_RG[2]: squared radius of gyration tensor (yy component)      c_RG[3]: squared radius of gyration tensor (zz component)      c_RG[4]: squared radius of gyration tensor (xy component)      c_RG[5]: squared radius of gyration tensor (xz component)      c_RG[6]: squared radius of gyration tensor (yz component)      c_bondave[1]: bond energy averaged over all atoms      c_bondave[2]: bond distance averaged over all atoms      c_bondave[3]: squared bond distance averaged over all atoms      c_angleave[1]: angle energy averaged over all atoms      c_angleave[2]: angle averaged over all atoms degree      c_angleave[3]: cosine of angle      c_angleave[4]: squared cosine of angle      c_MSD[1]: mean squared displacement x-direction      c_MSD[2]: mean squared displacement y-direction      c_MSD[3]: mean squared displacement z-direction      c_MSD[4]: total mean squared displacement      c_COM[1]: x coordinate of center of mass      c_COM[2]: y coordinate of center of mass      c_COM[3]: z coordinate of center of mass      v_strain_xx: xx component of engineering strain tensor      v_strain_yy: yy component of engineering strain tensor      v_strain_zz: zz component of engineering strain tensor      v_vMisesequivstress: von Mises equivalent stress      v_Cauchy_xx: xx component of stress tensor      v_Cauchy_yy: yy component of stress tensor      v_Cauchy_zz: zz component of stress tensor      v_Cauchy_xy: xy component of stress tensor      v_Cauchy_xz: xz component of stress tensor      v_Cauchy_yz: yz component of stress tensor      v_strain_xy: xy component of engineering strain tensor      v_strain_xz: xz component of engineering strain tensor      v_strain_yz: yz component of engineering strain tensor     References:  [1] M. Ries et al., Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites, Forces in Mechanics, vol. 12, p. 100 207, 2023.  [2] S. Plimpton, Fast parallel algorithms for short-range molecular dynamics, Journal of computational physics, 1995, 117, 1-19.  [3] A. P. Thompson et al., LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Computer Physics Communications, vol. 271, p. 108171, 2022.  [4] M. Ries, V. Dtschel, J. Seibert, S. Pfaller. A self-avoiding random walk algorithm (SARW) for generic thermoplastic polymers and nanocomposites, Zenodo, 2022. https://doi.org/10.5281/zenodo.6245699","type":"string"},"datatype":"string"},"type":"statement","id":"Q6711047$42B53920-0881-4ABE-8648-6078B9790903","rank":"normal"}],"P28":[{"mainsnak":{"snaktype":"value","property":"P28","hash":"fdc13c01bd30877b2fc60d095cdc52bcc34c5630","datavalue":{"value":{"time":"+2023-09-08T00:00:00Z","timezone":0,"before":0,"after":0,"precision":11,"calendarmodel":"http://www.wikidata.org/entity/Q1985727"},"type":"time"},"datatype":"time"},"type":"statement","id":"Q6711047$5F709C1D-D261-42A9-AB34-715537B92F2B","rank":"normal"}],"P16":[{"mainsnak":{"snaktype":"value","property":"P16","hash":"0225fdf6e5db7742c5f21e0ce18848ad8a843dd1","datavalue":{"value":{"entity-type":"item","numeric-id":6711026,"id":"Q6711026"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q6711047$390C0511-1892-47D2-837D-28CE47D91051","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P16","hash":"f6ebf15511726d96cb5794c2a6823b0effb97c96","datavalue":{"value":{"entity-type":"item","numeric-id":6711046,"id":"Q6711046"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q6711047$C8E8A716-60E0-466D-B5F5-2E0010641E53","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P16","hash":"f9d3be8c0c943f4cd85c638e492a30a3c22ad8cc","datavalue":{"value":{"entity-type":"item","numeric-id":181466,"id":"Q181466"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q6711047$941A8711-5128-4956-BF4E-BAD80E1FE32A","rank":"normal"},{"mainsnak":{"snaktype":"value","property":"P16","hash":"fd8d8cc8d4e228b87570a10ef299078f5711284c","datavalue":{"value":{"entity-type":"item","numeric-id":6711028,"id":"Q6711028"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q6711047$6E6E8089-FCB7-4F34-A1B0-8E4323852BE5","rank":"normal"}],"P227":[{"mainsnak":{"snaktype":"value","property":"P227","hash":"213906108357915c0b0f9a948c15ba87c5190b41","datavalue":{"value":"7685164","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q6711047$6801572E-D117-4F60-9624-D7A18197730C","rank":"normal"}],"P27":[{"mainsnak":{"snaktype":"value","property":"P27","hash":"bc76a598d69b831ed0ed2b9e25ed30102ecc265e","datavalue":{"value":"10.5281/zenodo.7685164","type":"string"},"datatype":"external-id"},"type":"statement","id":"Q6711047$08943C13-27E0-47E1-83BE-FCF2B157DEA8","rank":"normal"}],"P163":[{"mainsnak":{"snaktype":"value","property":"P163","hash":"45fcd4163b5f33e6e8c784f5522d7246c0a1a61e","datavalue":{"value":{"entity-type":"item","numeric-id":57056,"id":"Q57056"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q6711047$D171A66F-B274-4134-82D1-D8843EBA853D","rank":"normal"}],"P1460":[{"mainsnak":{"snaktype":"value","property":"P1460","hash":"d1e8073b72a070520efd3d14d4b3d2d3d03859e2","datavalue":{"value":{"entity-type":"item","numeric-id":5984635,"id":"Q5984635"},"type":"wikibase-entityid"},"datatype":"wikibase-item"},"type":"statement","id":"Q6711047$6843E452-49F7-4AB8-A125-3191B254EEEC","rank":"normal"}]},"sitelinks":{"mardi":{"site":"mardi","title":"Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites: data set","badges":[],"url":"https://portal.mardi4nfdi.de/wiki/Extending_a_generic_and_fast_coarse-grained_molecular_dynamics_model_to_examine_the_mechanical_behavior_of_grafted_polymer_nanocomposites:_data_set"}}}}}