JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 634 1451 0.00000000 0.00000000 0 0 0 6 634 1451 1.00000000 10.0000000 0 0 12 5 634 1451 0.00000000 0.00000000 0 0 42 3 634 1451 C(CH4) KYOTO-U EVAL-FEB21 Y. Abe 634 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 634 1451 ----JENDL-5 MATERIAL 634 634 1451 -----THERMAL NEUTRON SCATTERING DATA 634 1451 ------ENDF-6 FORMAT 634 1451 634 1451 The scattering law of C in the solid methane (CH4) is 634 1451 evaluated by the incoherent scattering approximation with the 634 1451 self-scattering law represented by the Gaussian approximation 634 1451 [1]. The density state for C is analyzed using the MD simulation 634 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 634 1451 constant temperature and pressure condition. The input topology 634 1451 of methane is generated using CHARMM-GUI [4]. The evaluation is 634 1451 conducted at 20 K. The temperature and pressure conditions are 634 1451 listed in Table 1. Note that methane is evaluated as solid at 634 1451 20 K. Scattering law data are generated by our developed code, 634 1451 KUNSCA [5] at 801 alpha points between 1E-5 and 1E+3 and 402 634 1451 beta points between 3.95E-6 and 3.95E+2 with equally logarithmic 634 1451 intervals including beta=0. All alpha and beta values are 634 1451 normalized by the thermal energy of 25.3 meV, and logarithm data 634 1451 of the symmetrized scattering law are stored in the ENDF-6 634 1451 formats [6]. 634 1451 634 1451 Table 1: The temperature and pressure conditions for methane. 634 1451 Temperature (K): 20 634 1451 Pressure (MPa): 0.1 634 1451 634 1451 References: 634 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 634 1451 (2014) 568-573. 634 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 634 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 634 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 634 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 634 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 634 1451 Hydrogenous Molecules by Molecular Dynamics", To be 634 1451 submitted. 634 1451 [6] Members of the Cross Sections Evaluation Working Group, 634 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 634 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 634 1451 Brookhaven National Laboratory, Upton, NY, 2009. 634 1451 634 1451 0.00000000 0.00000000 1 451 49 1 634 1451 0.00000000 0.00000000 7 2 4 1 634 1451 0.00000000 0.00000000 7 4 108147 1 634 1451 634 1 0 634 0 0 6012.00000 11.8969100 2 0 0 0 634 7 2 5.55900000 0.00000000 0 0 1 1 634 7 2 1 2 634 7 2 20.0000000 15.4459200 634 7 2 634 7 0 6012.00000 11.8969100 0 1 0 0 634 7 4 0.00000000 0.00000000 1 0 12 1 634 7 4 4.73035500 395.256900 11.8969100 10.0000000 0.00000000 1.00000000 634 7 4 1.00000000 81.9599800 9.991673-1 0.00000000 0.00000000 4.00000000 634 7 4 0.00000000 0.00000000 0 0 1 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