JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 632 1451 0.00000000 0.00000000 0 0 0 6 632 1451 1.00000000 10.0000000 0 0 12 5 632 1451 0.00000000 0.00000000 0 0 42 2 632 1451 C(C9H12) KYOTO-U EVAL-FEB21 Y. Abe 632 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 632 1451 ----JENDL-5 MATERIAL 632 632 1451 -----THERMAL NEUTRON SCATTERING DATA 632 1451 ------ENDF-6 FORMAT 632 1451 632 1451 The scattering law of C in the liquid mesitylene (C9H12) is 632 1451 evaluated by the incoherent scattering approximation with the 632 1451 self-scattering law represented by the Gaussian approximation 632 1451 [1]. The density state for C is analyzed using the MD simulation 632 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 632 1451 constant temperature and pressure condition. The input topology 632 1451 of mesitylene is generated using CHARMM-GUI [4]. The evaluation 632 1451 is conducted at 200, 250 and 300 K. The temperature and pressure 632 1451 conditions are listed in Table 1. Note that mesitylene is 632 1451 evaluated as liquid between 200 and 300 K. Scattering law data 632 1451 are generated by our developed code, KUNSCA [5] at 801 alpha 632 1451 points between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 632 1451 and 3.95E+2 with equally logarithmic intervals including beta=0. 632 1451 All alpha and beta values are normalized by the thermal energy 632 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 632 1451 law are stored in the ENDF-6 formats [6]. 632 1451 632 1451 Table 1: The temperature and pressure conditions for mesitylene. 632 1451 Temperature (K): 200 250 300 632 1451 Pressure (MPa): 0.1 0.1 0.1 632 1451 632 1451 References: 632 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 632 1451 (2014) 568-573. 632 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 632 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 632 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 632 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 632 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 632 1451 Hydrogenous Molecules by Molecular Dynamics", To be 632 1451 submitted. 632 1451 [6] Members of the Cross Sections Evaluation Working Group, 632 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 632 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 632 1451 Brookhaven National Laboratory, Upton, NY, 2009. 632 1451 632 1451 0.00000000 0.00000000 1 451 48 1 632 1451 0.00000000 0.00000000 7 4 216687 1 632 1451 632 1 0 632 0 0 6012.00000 11.8969100 0 1 0 0 632 7 4 0.00000000 0.00000000 1 0 12 1 632 7 4 42.5731900 395.256900 11.8969100 10.0000000 0.00000000 9.00000000 632 7 4 1.00000000 245.879900 9.991673-1 0.00000000 0.00000000 12.0000000 632 7 4 0.00000000 0.00000000 0 0 1 402 632 7 4 402 2 632 7 4 200.000000 0.00000000 2 0 1 801 632 7 4 801 2 632 7 4 1.000000-5 13.8304000 1.023293-5 13.8073600 1.047129-5 13.7843200 632 7 4 1.071519-5 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