JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 636 1451 0.00000000 0.00000000 0 0 0 6 636 1451 1.00000000 10.0000000 0 0 12 5 636 1451 0.00000000 0.00000000 0 0 42 2 636 1451 C(C2H6O) KYOTO-U EVAL-FEB21 Y. Abe 636 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 636 1451 ----JENDL-5 MATERIAL 636 636 1451 -----THERMAL NEUTRON SCATTERING DATA 636 1451 ------ENDF-6 FORMAT 636 1451 636 1451 The scattering law of C in the liquid ethanol (C2H6O) is 636 1451 evaluated by the incoherent scattering approximation with the 636 1451 self-scattering law represented by the Gaussian approximation 636 1451 [1]. The density state for C is analyzed using the MD simulation 636 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 636 1451 constant temperature and pressure condition. The input topology 636 1451 of ethanol is generated using CHARMM-GUI [4]. The evaluation is 636 1451 conducted at 200 and 300 K. The temperature and pressure 636 1451 conditions are listed in Table 1. Note that ethanol is evaluated 636 1451 as liquid at 200 and 300 K. Scattering law data are generated by 636 1451 our developed code, KUNSCA [5] at 801 alpha points between 1E-5 636 1451 and 1E+3 and 402 beta points between 3.95E-6 and 3.95E+2 with 636 1451 equally logarithmic intervals including beta=0. All alpha and 636 1451 beta values are normalized by the thermal energy of 25.3 meV, 636 1451 and logarithm data of the symmetrized scattering law are stored 636 1451 in the ENDF-6 formats [6]. 636 1451 636 1451 Table 1: The temperature and pressure conditions for ethanol. 636 1451 Temperature (K): 200 300 636 1451 Pressure (MPa): 0.1 0.1 636 1451 636 1451 References: 636 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 636 1451 (2014) 568-573. 636 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 636 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 636 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 636 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 636 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 636 1451 Hydrogenous Molecules by Molecular Dynamics", To be 636 1451 submitted. 636 1451 [6] Members of the Cross Sections Evaluation Working Group, 636 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 636 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 636 1451 Brookhaven National Laboratory, Upton, NY, 2009. 636 1451 636 1451 0.00000000 0.00000000 1 451 48 1 636 1451 0.00000000 0.00000000 7 4 162418 1 636 1451 636 1 0 636 0 0 6012.00000 11.8969100 0 1 0 0 636 7 4 0.00000000 0.00000000 1 0 18 2 636 7 4 9.46071000 395.256900 11.8969100 10.0000000 0.00000000 2.00000000 636 7 4 1.00000000 3.74480100 15.8575100 0.00000000 0.00000000 1.00000000 636 7 4 1.00000000 122.940000 9.991673-1 0.00000000 0.00000000 6.00000000 636 7 4 0.00000000 0.00000000 0 0 1 402 636 7 4 402 2 636 7 4 200.000000 0.00000000 1 0 1 801 636 7 4 801 2 636 7 4 1.000000-5 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