JENDL-5 TSL file 1 0 0 8016.00000 15.8575100 -1 0 6 1 666 1451 0.00000000 0.00000000 0 0 0 6 666 1451 1.00000000 10.0000000 0 0 12 5 666 1451 0.00000000 0.00000000 0 0 42 2 666 1451 O(C2H6O) KYOTO-U EVAL-FEB21 Y. Abe 666 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 666 1451 ----JENDL-5 MATERIAL 666 666 1451 -----THERMAL NEUTRON SCATTERING DATA 666 1451 ------ENDF-6 FORMAT 666 1451 666 1451 The scattering law of O in the liquid ethanol (C2H6O) is 666 1451 evaluated by the incoherent scattering approximation with the 666 1451 self-scattering law represented by the Gaussian approximation 666 1451 [1]. The density state for O is analyzed using the MD simulation 666 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 666 1451 constant temperature and pressure condition. The input topology 666 1451 of ethanol is generated using CHARMM-GUI [4]. The evaluation is 666 1451 conducted at 200 and 300 K. The temperature and pressure 666 1451 conditions are listed in Table 1. Note that ethanol is evaluated 666 1451 as liquid at 200 and 300 K. Scattering law data are generated by 666 1451 our developed code, KUNSCA [5] at 801 alpha points between 1E-5 666 1451 and 1E+3 and 402 beta points between 3.95E-6 and 3.95E+2 with 666 1451 equally logarithmic intervals including beta=0. All alpha and 666 1451 beta values are normalized by the thermal energy of 25.3 meV, 666 1451 and logarithm data of the symmetrized scattering law are stored 666 1451 in the ENDF-6 formats [6]. 666 1451 666 1451 Table 1: The temperature and pressure conditions for ethanol. 666 1451 Temperature (K): 200 300 666 1451 Pressure (MPa): 0.1 0.1 666 1451 666 1451 References: 666 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 666 1451 (2014) 568-573. 666 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 666 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 666 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 666 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 666 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 666 1451 Hydrogenous Molecules by Molecular Dynamics", To be 666 1451 submitted. 666 1451 [6] Members of the Cross Sections Evaluation Working Group, 666 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 666 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 666 1451 Brookhaven National Laboratory, Upton, NY, 2009. 666 1451 666 1451 0.00000000 0.00000000 1 451 48 1 666 1451 0.00000000 0.00000000 7 4 162418 1 666 1451 666 1 0 666 0 0 8016.00000 15.8575100 0 1 0 0 666 7 4 0.00000000 0.00000000 1 0 18 2 666 7 4 3.74480100 395.256900 15.8575100 10.0000000 0.00000000 1.00000000 666 7 4 1.00000000 9.46071000 11.8969100 0.00000000 0.00000000 2.00000000 666 7 4 1.00000000 122.940000 9.991673-1 0.00000000 0.00000000 6.00000000 666 7 4 0.00000000 0.00000000 0 0 1 402 666 7 4 402 2 666 7 4 200.000000 0.00000000 1 0 1 801 666 7 4 801 2 666 7 4 1.000000-5 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