JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 641 1451 0.00000000 0.00000000 0 0 0 6 641 1451 1.00000000 10.0000000 0 0 12 5 641 1451 0.00000000 0.00000000 0 0 42 3 641 1451 C(C6H6) KYOTO-U EVAL-FEB21 Y. Abe 641 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 641 1451 ----JENDL-5 MATERIAL 641 641 1451 -----THERMAL NEUTRON SCATTERING DATA 641 1451 ------ENDF-6 FORMAT 641 1451 641 1451 The scattering law of C in the solid benzene (C6H6) is 641 1451 evaluated by the incoherent scattering approximation with the 641 1451 self-scattering law represented by the Gaussian approximation 641 1451 [1]. The density state for C is analyzed using the MD simulation 641 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 641 1451 constant temperature and pressure condition. The input topology 641 1451 of benzene is generated using CHARMM-GUI [4]. The evaluation is 641 1451 conducted at 4 points between 20 and 150 K. The temperature and 641 1451 pressure conditions are listed in Table 1. Note that benzene is 641 1451 evaluated as solid between 20 and 150 K. Scattering law data are 641 1451 generated by our developed code, KUNSCA [5] at 801 alpha points 641 1451 between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 and 641 1451 3.95E+2 with equally logarithmic intervals including beta=0. 641 1451 All alpha and beta values are normalized by the thermal energy 641 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 641 1451 law are stored in the ENDF-6 formats [6]. 641 1451 641 1451 Table 1: The temperature and pressure conditions for benzene. 641 1451 Temperature (K): 20 50 100 150 641 1451 Pressure (MPa): 0.1 0.1 0.1 0.1 641 1451 641 1451 References: 641 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 641 1451 (2014) 568-573. 641 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 641 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 641 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 641 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 641 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 641 1451 Hydrogenous Molecules by Molecular Dynamics", To be 641 1451 submitted. 641 1451 [6] Members of the Cross Sections Evaluation Working Group, 641 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 641 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 641 1451 Brookhaven National Laboratory, Upton, NY, 2009. 641 1451 641 1451 0.00000000 0.00000000 1 451 49 1 641 1451 0.00000000 0.00000000 7 2 5 1 641 1451 0.00000000 0.00000000 7 4 270958 1 641 1451 641 1 0 641 0 0 6012.00000 11.8969100 2 0 0 0 641 7 2 33.3540000 0.00000000 0 0 1 4 641 7 2 4 2 641 7 2 20.0000000 6.74161000 50.0000000 29.7252100 100.000000 159.216900 641 7 2 150.000000 369.176300 641 7 2 641 7 0 6012.00000 11.8969100 0 1 0 0 641 7 4 0.00000000 0.00000000 1 0 12 1 641 7 4 28.3821300 395.256900 11.8969100 10.0000000 0.00000000 6.00000000 641 7 4 1.00000000 122.940000 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