JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 38 1451 0.00000000 0.00000000 0 0 0 6 38 1451 1.00000000 10.0000000 0 0 12 5 38 1451 0.00000000 0.00000000 0 0 43 3 38 1451 H(C9H12) KYOTO-U EVAL-FEB21 Y. Abe 38 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 38 1451 ----JENDL-5 MATERIAL 38 38 1451 -----THERMAL NEUTRON SCATTERING DATA 38 1451 ------ENDF-6 FORMAT 38 1451 38 1451 The scattering law of H in the solid mesitylene (C9H12) is 38 1451 evaluated by the incoherent scattering approximation with the 38 1451 self-scattering law represented by the Gaussian approximation 38 1451 [1]. The density state for H is analyzed using the MD simulation 38 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 38 1451 constant temperature and pressure condition. The input topology 38 1451 of mesitylene is generated using CHARMM-GUI [4]. The evaluation 38 1451 is conducted at 4 points between 20 and 150 K. The temperature 38 1451 and pressure conditions are listed in Table 1. Note that 38 1451 mesitylene is evaluated as solid between 20 and 150 K. 38 1451 Scattering law data are generated by our developed code, KUNSCA 38 1451 [5] at 801 alpha points between 1E-5 and 1E+3 and 402 beta 38 1451 points between 3.95E-6 and 3.95E+2 with equally logarithmic 38 1451 intervals including beta=0. All alpha and beta values are 38 1451 normalized by the thermal energy of 25.3 meV, and logarithm data 38 1451 of the symmetrized scattering law are stored in the ENDF-6 38 1451 formats [6]. 38 1451 38 1451 Table 1: The temperature and pressure conditions for mesitylene. 38 1451 Temperature (K): 20 50 100 150 38 1451 Pressure (MPa): 0.1 0.1 0.1 0.1 38 1451 38 1451 References: 38 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 38 1451 (2014) 568-573. 38 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 38 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 38 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 38 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 38 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 38 1451 Hydrogenous Molecules by Molecular Dynamics", To be 38 1451 submitted. 38 1451 [6] Members of the Cross Sections Evaluation Working Group, 38 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 38 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 38 1451 Brookhaven National Laboratory, Upton, NY, 2009. 38 1451 38 1451 0.00000000 0.00000000 1 451 50 1 38 1451 0.00000000 0.00000000 7 2 5 1 38 1451 0.00000000 0.00000000 7 4 270958 1 38 1451 38 1 0 38 0 0 1001.00000 9.991673-1 2 0 0 0 38 7 2 984.339600 0.00000000 0 0 1 4 38 7 2 4 2 38 7 2 20.0000000 33.9506500 50.0000000 114.655600 100.000000 189.091700 38 7 2 150.000000 255.882800 38 7 2 38 7 0 1001.00000 9.991673-1 0 1 0 0 38 7 4 0.00000000 0.00000000 1 0 12 1 38 7 4 245.879900 395.256900 9.991673-1 10.0000000 0.00000000 12.0000000 38 7 4 1.00000000 42.5731900 11.8969100 0.00000000 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