JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 643 1451 0.00000000 0.00000000 0 0 0 6 643 1451 1.00000000 10.0000000 0 0 12 5 643 1451 0.00000000 0.00000000 0 0 42 3 643 1451 C(m-C8H10) KYOTO-U EVAL-FEB21 Y. Abe 643 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 643 1451 ----JENDL-5 MATERIAL 643 643 1451 -----THERMAL NEUTRON SCATTERING DATA 643 1451 ------ENDF-6 FORMAT 643 1451 643 1451 The scattering law of C in the solid m-xylene (m-C8H10) is 643 1451 evaluated by the incoherent scattering approximation with the 643 1451 self-scattering law represented by the Gaussian approximation 643 1451 [1]. The density state for C is analyzed using the MD simulation 643 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 643 1451 constant temperature and pressure condition. The input topology 643 1451 of m-xylene is generated using CHARMM-GUI [4]. The evaluation is 643 1451 conducted at 4 points between 20 and 150 K. The temperature and 643 1451 pressure conditions are listed in Table 1. Note that m-xylene is 643 1451 evaluated as solid between 20 and 150 K. Scattering law data are 643 1451 generated by our developed code, KUNSCA [5] at 801 alpha points 643 1451 between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 and 643 1451 3.95E+2 with equally logarithmic intervals including beta=0. 643 1451 All alpha and beta values are normalized by the thermal energy 643 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 643 1451 law are stored in the ENDF-6 formats [6]. 643 1451 643 1451 Table 1: The temperature and pressure conditions for m-xylene. 643 1451 Temperature (K): 20 50 100 150 643 1451 Pressure (MPa): 0.1 0.1 0.1 0.1 643 1451 643 1451 References: 643 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 643 1451 (2014) 568-573. 643 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 643 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 643 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 643 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 643 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 643 1451 Hydrogenous Molecules by Molecular Dynamics", To be 643 1451 submitted. 643 1451 [6] Members of the Cross Sections Evaluation Working Group, 643 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 643 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 643 1451 Brookhaven National Laboratory, Upton, NY, 2009. 643 1451 643 1451 0.00000000 0.00000000 1 451 49 1 643 1451 0.00000000 0.00000000 7 2 5 1 643 1451 0.00000000 0.00000000 7 4 270958 1 643 1451 643 1 0 643 0 0 6012.00000 11.8969100 2 0 0 0 643 7 2 44.4720000 0.00000000 0 0 1 4 643 7 2 4 2 643 7 2 20.0000000 5.63501800 50.0000000 12.0208600 100.000000 36.3513900 643 7 2 150.000000 100.430800 643 7 2 643 7 0 6012.00000 11.8969100 0 1 0 0 643 7 4 0.00000000 0.00000000 1 0 12 1 643 7 4 37.8428400 395.256900 11.8969100 10.0000000 0.00000000 8.00000000 643 7 4 1.00000000 204.900000 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