JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 42 1451 0.00000000 0.00000000 0 0 0 6 42 1451 1.00000000 10.0000000 0 0 12 5 42 1451 0.00000000 0.00000000 0 0 42 3 42 1451 H(C7H8) KYOTO-U EVAL-FEB21 Y. Abe 42 1451 NIM A735, 568 (2014) DIST-DEC21 20210207 42 1451 ----JENDL-5 MATERIAL 42 42 1451 -----THERMAL NEUTRON SCATTERING DATA 42 1451 ------ENDF-6 FORMAT 42 1451 42 1451 The scattering law of H in the solid toluene (C7H8) is 42 1451 evaluated by the incoherent scattering approximation with the 42 1451 self-scattering law represented by the Gaussian approximation 42 1451 [1]. The density state for H is analyzed using the MD simulation 42 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 42 1451 constant temperature and pressure condition. The input topology 42 1451 of toluene is generated using CHARMM-GUI [4]. The evaluation is 42 1451 conducted at 4 points between 20 and 150 K. The temperature and 42 1451 pressure conditions are listed in Table 1. Note that toluene is 42 1451 evaluated as solid between 20 and 150 K. Scattering law data are 42 1451 generated by our developed code, KUNSCA [5] at 801 alpha points 42 1451 between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 and 42 1451 3.95E+2 with equally logarithmic intervals including beta=0. 42 1451 All alpha and beta values are normalized by the thermal energy 42 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 42 1451 law are stored in the ENDF-6 formats [6]. 42 1451 42 1451 Table 1: The temperature and pressure conditions for toluene. 42 1451 Temperature (K): 20 50 100 150 42 1451 Pressure (MPa): 0.1 0.1 0.1 0.1 42 1451 42 1451 References: 42 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 42 1451 (2014) 568-573. 42 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 42 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 42 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 42 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 42 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 42 1451 Hydrogenous Molecules by Molecular Dynamics", To be 42 1451 submitted. 42 1451 [6] Members of the Cross Sections Evaluation Working Group, 42 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 42 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 42 1451 Brookhaven National Laboratory, Upton, NY, 2009. 42 1451 42 1451 0.00000000 0.00000000 1 451 49 1 42 1451 0.00000000 0.00000000 7 2 5 1 42 1451 0.00000000 0.00000000 7 4 270958 1 42 1451 42 1 0 42 0 0 1001.00000 9.991673-1 2 0 0 0 42 7 2 656.226400 0.00000000 0 0 1 4 42 7 2 4 2 42 7 2 20.0000000 23.8958700 50.0000000 71.6347400 100.000000 129.630400 42 7 2 150.000000 440.475600 42 7 2 42 7 0 1001.00000 9.991673-1 0 1 0 0 42 7 4 0.00000000 0.00000000 1 0 12 1 42 7 4 163.920000 395.256900 9.991673-1 10.0000000 0.00000000 8.00000000 42 7 4 1.00000000 33.1124800 11.8969100 0.00000000 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