JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 644 1451 0.00000000 0.00000000 0 0 0 6 644 1451 1.00000000 10.0000000 0 0 12 5 644 1451 0.00000000 0.00000000 0 0 43 2 644 1451 C(C19H16) KYOTO-U EVAL-FEB21 Y. Abe 644 1451 NIM A735, 568 (2014) DIST-DEC21 20210205 644 1451 ----JENDL-5 MATERIAL 644 644 1451 -----THERMAL NEUTRON SCATTERING DATA 644 1451 ------ENDF-6 FORMAT 644 1451 644 1451 The scattering law of C in the liquid triphenylmethane (C19H16) 644 1451 is evaluated by the incoherent scattering approximation with the 644 1451 self-scattering law represented by the Gaussian approximation 644 1451 [1]. The density state for C is analyzed using the MD simulation 644 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 644 1451 constant temperature and pressure condition. The input topology 644 1451 of triphenylmethane is generated using CHARMM-GUI [4]. The 644 1451 evaluation is conducted at 450 K. The temperature and pressure 644 1451 conditions are listed in Table 1. Note that triphenylmethane is 644 1451 evaluated as liquid at 450 K. Scattering law data are generated 644 1451 by our developed code, KUNSCA [5] at 801 alpha points between 644 1451 1E-5 and 1E+3 and 402 beta points between 3.95E-6 and 3.95E+2 644 1451 with equally logarithmic intervals including beta=0. All alpha 644 1451 and beta values are normalized by the thermal energy of 644 1451 25.3 meV, and logarithm data of the symmetrized scattering law 644 1451 are stored in the ENDF-6 formats [6]. 644 1451 644 1451 Table 1: The temperature and pressure conditions for 644 1451 triphenylmethane. 644 1451 Temperature (K): 450 644 1451 Pressure (MPa): 0.1 644 1451 644 1451 References: 644 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 644 1451 (2014) 568-573. 644 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 644 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 644 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 644 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 644 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 644 1451 Hydrogenous Molecules by Molecular Dynamics", To be 644 1451 submitted. 644 1451 [6] Members of the Cross Sections Evaluation Working Group, 644 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 644 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 644 1451 Brookhaven National Laboratory, Upton, NY, 2009. 644 1451 644 1451 0.00000000 0.00000000 1 451 49 1 644 1451 0.00000000 0.00000000 7 4 108147 1 644 1451 644 1 0 644 0 0 6012.00000 11.8969100 0 1 0 0 644 7 4 0.00000000 0.00000000 1 0 12 1 644 7 4 89.8767400 395.256900 11.8969100 10.0000000 0.00000000 19.0000000 644 7 4 1.00000000 327.839900 9.991673-1 0.00000000 0.00000000 16.0000000 644 7 4 0.00000000 0.00000000 0 0 1 402 644 7 4 402 2 644 7 4 450.000000 0.00000000 0 0 1 801 644 7 4 801 2 644 7 4 1.000000-5 11.8180600 1.023293-5 11.7949400 1.047129-5 11.7718200 644 7 4 1.071519-5 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