JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 605 1451 0.00000000 0.00000000 0 0 0 6 605 1451 1.00000000 10.0000000 0 0 12 5 605 1451 0.00000000 0.00000000 0 0 42 2 605 1451 H(C7H8) KYOTO-U EVAL-FEB21 Y. Abe 605 1451 NIM A735, 568 (2014) DIST-DEC21 20210207 605 1451 ----JENDL-5 MATERIAL 605 605 1451 -----THERMAL NEUTRON SCATTERING DATA 605 1451 ------ENDF-6 FORMAT 605 1451 605 1451 The scattering law of H in the liquid toluene (C7H8) is 605 1451 evaluated by the incoherent scattering approximation with the 605 1451 self-scattering law represented by the Gaussian approximation 605 1451 [1]. The density state for H is analyzed using the MD simulation 605 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 605 1451 constant temperature and pressure condition. The input topology 605 1451 of toluene is generated using CHARMM-GUI [4]. The evaluation is 605 1451 conducted at 200, 250 and 300 K. The temperature and pressure 605 1451 conditions are listed in Table 1. Note that toluene is evaluated 605 1451 as liquid between 200 and 300 K. Scattering law data are 605 1451 generated by our developed code, KUNSCA [5] at 801 alpha points 605 1451 between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 and 605 1451 3.95E+2 with equally logarithmic intervals including beta=0. 605 1451 All alpha and beta values are normalized by the thermal energy 605 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 605 1451 law are stored in the ENDF-6 formats [6]. 605 1451 605 1451 Table 1: The temperature and pressure conditions for toluene. 605 1451 Temperature (K): 200 250 300 605 1451 Pressure (MPa): 0.1 0.1 0.1 605 1451 605 1451 References: 605 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 605 1451 (2014) 568-573. 605 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 605 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 605 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 605 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 605 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 605 1451 Hydrogenous Molecules by Molecular Dynamics", To be 605 1451 submitted. 605 1451 [6] Members of the Cross Sections Evaluation Working Group, 605 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 605 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 605 1451 Brookhaven National Laboratory, Upton, NY, 2009. 605 1451 605 1451 0.00000000 0.00000000 1 451 48 1 605 1451 0.00000000 0.00000000 7 4 216687 1 605 1451 605 1 0 605 0 0 1001.00000 9.991673-1 0 1 0 0 605 7 4 0.00000000 0.00000000 1 0 12 1 605 7 4 163.920000 395.256900 9.991673-1 10.0000000 0.00000000 8.00000000 605 7 4 1.00000000 33.1124800 11.8969100 0.00000000 0.00000000 7.00000000 605 7 4 0.00000000 0.00000000 0 0 1 402 605 7 4 402 2 605 7 4 200.000000 0.00000000 2 0 1 801 605 7 4 801 2 605 7 4 1.000000-5 15.5007200 1.023293-5 15.4776800 1.047129-5 15.4546500 605 7 4 1.071519-5 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