JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 633 1451 0.00000000 0.00000000 0 0 0 6 633 1451 1.00000000 10.0000000 0 0 12 5 633 1451 0.00000000 0.00000000 0 0 42 2 633 1451 C(CH4) KYOTO-U EVAL-FEB21 Y. Abe 633 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 633 1451 ----JENDL-5 MATERIAL 633 633 1451 -----THERMAL NEUTRON SCATTERING DATA 633 1451 ------ENDF-6 FORMAT 633 1451 633 1451 The scattering law of C in the liquid methane (CH4) is 633 1451 evaluated by the incoherent scattering approximation with the 633 1451 self-scattering law represented by the Gaussian approximation 633 1451 [1]. The density state for C is analyzed using the MD simulation 633 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 633 1451 constant temperature and pressure condition. The input topology 633 1451 of methane is generated using CHARMM-GUI [4]. The evaluation is 633 1451 conducted at 110 K. The temperature and pressure conditions are 633 1451 listed in Table 1. Note that methane is evaluated as liquid at 633 1451 110 K. Scattering law data are generated by our developed code, 633 1451 KUNSCA [5] at 801 alpha points between 1E-5 and 1E+3 and 402 633 1451 beta points between 3.95E-6 and 3.95E+2 with equally logarithmic 633 1451 intervals including beta=0. All alpha and beta values are 633 1451 normalized by the thermal energy of 25.3 meV, and logarithm data 633 1451 of the symmetrized scattering law are stored in the ENDF-6 633 1451 formats [6]. 633 1451 633 1451 Table 1: The temperature and pressure conditions for methane. 633 1451 Temperature (K): 110 633 1451 Pressure (MPa): 0.1 633 1451 633 1451 References: 633 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 633 1451 (2014) 568-573. 633 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 633 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 633 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 633 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 633 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 633 1451 Hydrogenous Molecules by Molecular Dynamics", To be 633 1451 submitted. 633 1451 [6] Members of the Cross Sections Evaluation Working Group, 633 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 633 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 633 1451 Brookhaven National Laboratory, Upton, NY, 2009. 633 1451 633 1451 0.00000000 0.00000000 1 451 48 1 633 1451 0.00000000 0.00000000 7 4 108147 1 633 1451 633 1 0 633 0 0 6012.00000 11.8969100 0 1 0 0 633 7 4 0.00000000 0.00000000 1 0 12 1 633 7 4 4.73035500 395.256900 11.8969100 10.0000000 0.00000000 1.00000000 633 7 4 1.00000000 81.9599800 9.991673-1 0.00000000 0.00000000 4.00000000 633 7 4 0.00000000 0.00000000 0 0 1 402 633 7 4 402 2 633 7 4 110.000000 0.00000000 0 0 1 801 633 7 4 801 2 633 7 4 1.000000-5 9.01693400 1.023293-5 8.99392200 1.047129-5 8.97091100 633 7 4 1.071519-5 8.94790000 1.096478-5 8.92488900 1.122018-5 8.90187800 633 7 4 1.148154-5 8.87886800 1.174898-5 8.85585800 1.202264-5 8.83284900 633 7 4 1.230269-5 8.80984000 1.258925-5 8.78683100 1.288250-5 8.76382300 633 7 4 1.318257-5 8.74081500 1.348963-5 8.71780700 1.380384-5 8.69480000 633 7 4 1.412538-5 8.67179300 1.445440-5 8.64878700 1.479108-5 8.62578100 633 7 4 1.513561-5 8.60277500 1.548817-5 8.57977000 1.584893-5 8.55676600 633 7 4 1.621810-5 8.53376200 1.659587-5 8.51075800 1.698244-5 8.48775500 633 7 4 1.737801-5 8.46475200 1.778279-5 8.44175000 1.819701-5 8.41874800 633 7 4 1.862087-5 8.39574700 1.905461-5 8.37274700 1.949845-5 8.34974700 633 7 4 1.995262-5 8.32674700 2.041738-5 8.30374800 2.089296-5 8.28075000 633 7 4 2.137962-5 8.25775200 2.187762-5 8.23475500 2.238721-5 8.21175900 633 7 4 2.290868-5 8.18876300 2.344229-5 8.16576700 2.398833-5 8.14277300 633 7 4 2.454709-5 8.11977900 2.511886-5 8.09678600 2.570396-5 8.07379300 633 7 4 2.630268-5 8.05080100 2.691535-5 8.02781000 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