JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 645 1451 0.00000000 0.00000000 0 0 0 6 645 1451 1.00000000 10.0000000 0 0 12 5 645 1451 0.00000000 0.00000000 0 0 44 3 645 1451 C(C19H16) KYOTO-U EVAL-FEB21 Y. Abe 645 1451 NIM A735, 568 (2014) DIST-DEC21 20210205 645 1451 ----JENDL-5 MATERIAL 645 645 1451 -----THERMAL NEUTRON SCATTERING DATA 645 1451 ------ENDF-6 FORMAT 645 1451 645 1451 The scattering law of C in the solid triphenylmethane (C19H16) 645 1451 is evaluated by the incoherent scattering approximation with the 645 1451 self-scattering law represented by the Gaussian approximation 645 1451 [1]. The density state for C is analyzed using the MD simulation 645 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 645 1451 constant temperature and pressure condition. The input topology 645 1451 of triphenylmethane is generated using CHARMM-GUI [4]. The 645 1451 evaluation is conducted at 20, 100 and 300 K. The temperature 645 1451 and pressure conditions are listed in Table 1. Note that 645 1451 triphenylmethane is evaluated as solid between 20 and 300 K. 645 1451 Scattering law data are generated by our developed code, KUNSCA 645 1451 [5] at 801 alpha points between 1E-5 and 1E+3 and 402 beta 645 1451 points between 3.95E-6 and 3.95E+2 with equally logarithmic 645 1451 intervals including beta=0. All alpha and beta values are 645 1451 normalized by the thermal energy of 25.3 meV, and logarithm data 645 1451 of the symmetrized scattering law are stored in the ENDF-6 645 1451 formats [6]. 645 1451 645 1451 Table 1: The temperature and pressure conditions for 645 1451 triphenylmethane. 645 1451 Temperature (K): 20 100 300 645 1451 Pressure (MPa): 0.1 0.1 0.1 645 1451 645 1451 References: 645 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 645 1451 (2014) 568-573. 645 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 645 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 645 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 645 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 645 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 645 1451 Hydrogenous Molecules by Molecular Dynamics", To be 645 1451 submitted. 645 1451 [6] Members of the Cross Sections Evaluation Working Group, 645 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 645 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 645 1451 Brookhaven National Laboratory, Upton, NY, 2009. 645 1451 645 1451 0.00000000 0.00000000 1 451 51 1 645 1451 0.00000000 0.00000000 7 2 4 1 645 1451 0.00000000 0.00000000 7 4 216687 1 645 1451 645 1 0 645 0 0 6012.00000 11.8969100 2 0 0 0 645 7 2 105.621000 0.00000000 0 0 1 3 645 7 2 3 2 645 7 2 20.0000000 4.24800400 100.000000 16.0507800 300.000000 378.545600 645 7 2 645 7 0 6012.00000 11.8969100 0 1 0 0 645 7 4 0.00000000 0.00000000 1 0 12 1 645 7 4 89.8767400 395.256900 11.8969100 10.0000000 0.00000000 19.0000000 645 7 4 1.00000000 327.839900 9.991673-1 0.00000000 0.00000000 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