JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 638 1451 0.00000000 0.00000000 0 0 0 6 638 1451 1.00000000 10.0000000 0 0 12 5 638 1451 0.00000000 0.00000000 0 0 43 3 638 1451 C(C9H12) KYOTO-U EVAL-FEB21 Y. Abe 638 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 638 1451 ----JENDL-5 MATERIAL 638 638 1451 -----THERMAL NEUTRON SCATTERING DATA 638 1451 ------ENDF-6 FORMAT 638 1451 638 1451 The scattering law of C in the solid mesitylene (C9H12) is 638 1451 evaluated by the incoherent scattering approximation with the 638 1451 self-scattering law represented by the Gaussian approximation 638 1451 [1]. The density state for C is analyzed using the MD simulation 638 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 638 1451 constant temperature and pressure condition. The input topology 638 1451 of mesitylene is generated using CHARMM-GUI [4]. The evaluation 638 1451 is conducted at 4 points between 20 and 150 K. The temperature 638 1451 and pressure conditions are listed in Table 1. Note that 638 1451 mesitylene is evaluated as solid between 20 and 150 K. 638 1451 Scattering law data are generated by our developed code, KUNSCA 638 1451 [5] at 801 alpha points between 1E-5 and 1E+3 and 402 beta 638 1451 points between 3.95E-6 and 3.95E+2 with equally logarithmic 638 1451 intervals including beta=0. All alpha and beta values are 638 1451 normalized by the thermal energy of 25.3 meV, and logarithm data 638 1451 of the symmetrized scattering law are stored in the ENDF-6 638 1451 formats [6]. 638 1451 638 1451 Table 1: The temperature and pressure conditions for mesitylene. 638 1451 Temperature (K): 20 50 100 150 638 1451 Pressure (MPa): 0.1 0.1 0.1 0.1 638 1451 638 1451 References: 638 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 638 1451 (2014) 568-573. 638 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 638 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 638 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 638 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 638 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 638 1451 Hydrogenous Molecules by Molecular Dynamics", To be 638 1451 submitted. 638 1451 [6] Members of the Cross Sections Evaluation Working Group, 638 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 638 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 638 1451 Brookhaven National Laboratory, Upton, NY, 2009. 638 1451 638 1451 0.00000000 0.00000000 1 451 50 1 638 1451 0.00000000 0.00000000 7 2 5 1 638 1451 0.00000000 0.00000000 7 4 270958 1 638 1451 638 1 0 638 0 0 6012.00000 11.8969100 2 0 0 0 638 7 2 50.0310000 0.00000000 0 0 1 4 638 7 2 4 2 638 7 2 20.0000000 5.11130500 50.0000000 11.3102200 100.000000 36.5426700 638 7 2 150.000000 86.4804000 638 7 2 638 7 0 6012.00000 11.8969100 0 1 0 0 638 7 4 0.00000000 0.00000000 1 0 12 1 638 7 4 42.5731900 395.256900 11.8969100 10.0000000 0.00000000 9.00000000 638 7 4 1.00000000 245.879900 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