JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 639 1451 0.00000000 0.00000000 0 0 0 6 639 1451 1.00000000 10.0000000 0 0 12 5 639 1451 0.00000000 0.00000000 0 0 42 2 639 1451 C(m-C8H10) KYOTO-U EVAL-FEB21 Y. Abe 639 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 639 1451 ----JENDL-5 MATERIAL 639 639 1451 -----THERMAL NEUTRON SCATTERING DATA 639 1451 ------ENDF-6 FORMAT 639 1451 639 1451 The scattering law of C in the liquid m-xylene (m-C8H10) is 639 1451 evaluated by the incoherent scattering approximation with the 639 1451 self-scattering law represented by the Gaussian approximation 639 1451 [1]. The density state for C is analyzed using the MD simulation 639 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 639 1451 constant temperature and pressure condition. The input topology 639 1451 of m-xylene is generated using CHARMM-GUI [4]. The evaluation is 639 1451 conducted at 200, 250 and 300 K. The temperature and pressure 639 1451 conditions are listed in Table 1. Note that m-xylene is 639 1451 evaluated as liquid between 200 and 300 K. Scattering law data 639 1451 are generated by our developed code, KUNSCA [5] at 801 alpha 639 1451 points between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 639 1451 and 3.95E+2 with equally logarithmic intervals including beta=0. 639 1451 All alpha and beta values are normalized by the thermal energy 639 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 639 1451 law are stored in the ENDF-6 formats [6]. 639 1451 639 1451 Table 1: The temperature and pressure conditions for m-xylene. 639 1451 Temperature (K): 200 250 300 639 1451 Pressure (MPa): 0.1 0.1 0.1 639 1451 639 1451 References: 639 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 639 1451 (2014) 568-573. 639 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 639 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 639 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 639 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 639 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 639 1451 Hydrogenous Molecules by Molecular Dynamics", To be 639 1451 submitted. 639 1451 [6] Members of the Cross Sections Evaluation Working Group, 639 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 639 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 639 1451 Brookhaven National Laboratory, Upton, NY, 2009. 639 1451 639 1451 0.00000000 0.00000000 1 451 48 1 639 1451 0.00000000 0.00000000 7 4 216687 1 639 1451 639 1 0 639 0 0 6012.00000 11.8969100 0 1 0 0 639 7 4 0.00000000 0.00000000 1 0 12 1 639 7 4 37.8428400 395.256900 11.8969100 10.0000000 0.00000000 8.00000000 639 7 4 1.00000000 204.900000 9.991673-1 0.00000000 0.00000000 10.0000000 639 7 4 0.00000000 0.00000000 0 0 1 402 639 7 4 402 2 639 7 4 200.000000 0.00000000 2 0 1 801 639 7 4 801 2 639 7 4 1.000000-5 12.8738100 1.023293-5 12.8507600 1.047129-5 12.8277000 639 7 4 1.071519-5 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