JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 33 1451 0.00000000 0.00000000 0 0 0 6 33 1451 1.00000000 10.0000000 0 0 12 5 33 1451 0.00000000 0.00000000 0 0 42 2 33 1451 H(CH4) KYOTO-U EVAL-FEB21 Y. Abe 33 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 33 1451 ----JENDL-5 MATERIAL 33 33 1451 -----THERMAL NEUTRON SCATTERING DATA 33 1451 ------ENDF-6 FORMAT 33 1451 33 1451 The scattering law of H in the liquid methane (CH4) is 33 1451 evaluated by the incoherent scattering approximation with the 33 1451 self-scattering law represented by the Gaussian approximation 33 1451 [1]. The density state for H is analyzed using the MD simulation 33 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 33 1451 constant temperature and pressure condition. The input topology 33 1451 of methane is generated using CHARMM-GUI [4]. The evaluation is 33 1451 conducted at 110 K. The temperature and pressure conditions are 33 1451 listed in Table 1. Note that methane is evaluated as liquid at 33 1451 110 K. Scattering law data are generated by our developed code, 33 1451 KUNSCA [5] at 801 alpha points between 1E-5 and 1E+3 and 402 33 1451 beta points between 3.95E-6 and 3.95E+2 with equally logarithmic 33 1451 intervals including beta=0. All alpha and beta values are 33 1451 normalized by the thermal energy of 25.3 meV, and logarithm data 33 1451 of the symmetrized scattering law are stored in the ENDF-6 33 1451 formats [6]. 33 1451 33 1451 Table 1: The temperature and pressure conditions for methane. 33 1451 Temperature (K): 110 33 1451 Pressure (MPa): 0.1 33 1451 33 1451 References: 33 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 33 1451 (2014) 568-573. 33 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 33 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 33 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 33 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 33 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 33 1451 Hydrogenous Molecules by Molecular Dynamics", To be 33 1451 submitted. 33 1451 [6] Members of the Cross Sections Evaluation Working Group, 33 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 33 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 33 1451 Brookhaven National Laboratory, Upton, NY, 2009. 33 1451 33 1451 0.00000000 0.00000000 1 451 48 1 33 1451 0.00000000 0.00000000 7 4 108147 1 33 1451 33 1 0 33 0 0 1001.00000 9.991673-1 0 1 0 0 33 7 4 0.00000000 0.00000000 1 0 12 1 33 7 4 81.9599800 395.256900 9.991673-1 10.0000000 0.00000000 4.00000000 33 7 4 1.00000000 4.73035500 11.8969100 0.00000000 0.00000000 1.00000000 33 7 4 0.00000000 0.00000000 0 0 1 402 33 7 4 402 2 33 7 4 110.000000 0.00000000 0 0 1 801 33 7 4 801 2 33 7 4 1.000000-5 11.4936100 1.023293-5 11.4705800 1.047129-5 11.4475600 33 7 4 1.071519-5 11.4245300 1.096478-5 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