JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 613 1451 0.00000000 0.00000000 0 0 0 6 613 1451 1.00000000 10.0000000 0 0 12 5 613 1451 0.00000000 0.00000000 0 0 42 3 613 1451 H(m-C8H10) KYOTO-U EVAL-FEB21 Y. Abe 613 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 613 1451 ----JENDL-5 MATERIAL 613 613 1451 -----THERMAL NEUTRON SCATTERING DATA 613 1451 ------ENDF-6 FORMAT 613 1451 613 1451 The scattering law of H in the solid m-xylene (m-C8H10) is 613 1451 evaluated by the incoherent scattering approximation with the 613 1451 self-scattering law represented by the Gaussian approximation 613 1451 [1]. The density state for H is analyzed using the MD simulation 613 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 613 1451 constant temperature and pressure condition. The input topology 613 1451 of m-xylene is generated using CHARMM-GUI [4]. The evaluation is 613 1451 conducted at 4 points between 20 and 150 K. The temperature and 613 1451 pressure conditions are listed in Table 1. Note that m-xylene is 613 1451 evaluated as solid between 20 and 150 K. Scattering law data are 613 1451 generated by our developed code, KUNSCA [5] at 801 alpha points 613 1451 between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 and 613 1451 3.95E+2 with equally logarithmic intervals including beta=0. 613 1451 All alpha and beta values are normalized by the thermal energy 613 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 613 1451 law are stored in the ENDF-6 formats [6]. 613 1451 613 1451 Table 1: The temperature and pressure conditions for m-xylene. 613 1451 Temperature (K): 20 50 100 150 613 1451 Pressure (MPa): 0.1 0.1 0.1 0.1 613 1451 613 1451 References: 613 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 613 1451 (2014) 568-573. 613 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 613 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 613 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 613 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 613 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 613 1451 Hydrogenous Molecules by Molecular Dynamics", To be 613 1451 submitted. 613 1451 [6] Members of the Cross Sections Evaluation Working Group, 613 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 613 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 613 1451 Brookhaven National Laboratory, Upton, NY, 2009. 613 1451 613 1451 0.00000000 0.00000000 1 451 49 1 613 1451 0.00000000 0.00000000 7 2 5 1 613 1451 0.00000000 0.00000000 7 4 270958 1 613 1451 613 1 0 613 0 0 1001.00000 9.991673-1 2 0 0 0 613 7 2 820.283000 0.00000000 0 0 1 4 613 7 2 4 2 613 7 2 20.0000000 33.2906900 50.0000000 103.550900 100.000000 165.864300 613 7 2 150.000000 265.030600 613 7 2 613 7 0 1001.00000 9.991673-1 0 1 0 0 613 7 4 0.00000000 0.00000000 1 0 12 1 613 7 4 204.900000 395.256900 9.991673-1 10.0000000 0.00000000 10.0000000 613 7 4 1.00000000 37.8428400 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