JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 615 1451 0.00000000 0.00000000 0 0 0 6 615 1451 1.00000000 10.0000000 0 0 12 5 615 1451 0.00000000 0.00000000 0 0 44 3 615 1451 H(C19H16) KYOTO-U EVAL-FEB21 Y. Abe 615 1451 NIM A735, 568 (2014) DIST-DEC21 20210205 615 1451 ----JENDL-5 MATERIAL 615 615 1451 -----THERMAL NEUTRON SCATTERING DATA 615 1451 ------ENDF-6 FORMAT 615 1451 615 1451 The scattering law of H in the solid triphenylmethane (C19H16) 615 1451 is evaluated by the incoherent scattering approximation with the 615 1451 self-scattering law represented by the Gaussian approximation 615 1451 [1]. The density state for H is analyzed using the MD simulation 615 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 615 1451 constant temperature and pressure condition. The input topology 615 1451 of triphenylmethane is generated using CHARMM-GUI [4]. The 615 1451 evaluation is conducted at 20, 100 and 300 K. The temperature 615 1451 and pressure conditions are listed in Table 1. Note that 615 1451 triphenylmethane is evaluated as solid between 20 and 300 K. 615 1451 Scattering law data are generated by our developed code, KUNSCA 615 1451 [5] at 801 alpha points between 1E-5 and 1E+3 and 402 beta 615 1451 points between 3.95E-6 and 3.95E+2 with equally logarithmic 615 1451 intervals including beta=0. All alpha and beta values are 615 1451 normalized by the thermal energy of 25.3 meV, and logarithm data 615 1451 of the symmetrized scattering law are stored in the ENDF-6 615 1451 formats [6]. 615 1451 615 1451 Table 1: The temperature and pressure conditions for 615 1451 triphenylmethane. 615 1451 Temperature (K): 20 100 300 615 1451 Pressure (MPa): 0.1 0.1 0.1 615 1451 615 1451 References: 615 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 615 1451 (2014) 568-573. 615 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 615 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 615 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 615 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 615 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 615 1451 Hydrogenous Molecules by Molecular Dynamics", To be 615 1451 submitted. 615 1451 [6] Members of the Cross Sections Evaluation Working Group, 615 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 615 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 615 1451 Brookhaven National Laboratory, Upton, NY, 2009. 615 1451 615 1451 0.00000000 0.00000000 1 451 51 1 615 1451 0.00000000 0.00000000 7 2 4 1 615 1451 0.00000000 0.00000000 7 4 216687 1 615 1451 615 1 0 615 0 0 1001.00000 9.991673-1 2 0 0 0 615 7 2 1312.45300 0.00000000 0 0 1 3 615 7 2 3 2 615 7 2 20.0000000 11.9069600 100.000000 29.0859400 300.000000 582.552600 615 7 2 615 7 0 1001.00000 9.991673-1 0 1 0 0 615 7 4 0.00000000 0.00000000 1 0 12 1 615 7 4 327.839900 395.256900 9.991673-1 10.0000000 0.00000000 16.0000000 615 7 4 1.00000000 89.8767400 11.8969100 0.00000000 0.00000000 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