JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 607 1451 0.00000000 0.00000000 0 0 0 6 607 1451 1.00000000 10.0000000 0 0 12 5 607 1451 0.00000000 0.00000000 0 0 42 3 607 1451 H(C2H6O) KYOTO-U EVAL-FEB21 Y. Abe 607 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 607 1451 ----JENDL-5 MATERIAL 607 607 1451 -----THERMAL NEUTRON SCATTERING DATA 607 1451 ------ENDF-6 FORMAT 607 1451 607 1451 The scattering law of H in the solid ethanol (C2H6O) is 607 1451 evaluated by the incoherent scattering approximation with the 607 1451 self-scattering law represented by the Gaussian approximation 607 1451 [1]. The density state for H is analyzed using the MD simulation 607 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 607 1451 constant temperature and pressure condition. The input topology 607 1451 of ethanol is generated using CHARMM-GUI [4]. The evaluation is 607 1451 conducted at 20 and 100 K. The temperature and pressure 607 1451 conditions are listed in Table 1. Note that ethanol is evaluated 607 1451 as solid at 20 and 100 K. Scattering law data are generated by 607 1451 our developed code, KUNSCA [5] at 801 alpha points between 1E-5 607 1451 and 1E+3 and 402 beta points between 3.95E-6 and 3.95E+2 with 607 1451 equally logarithmic intervals including beta=0. All alpha and 607 1451 beta values are normalized by the thermal energy of 25.3 meV, 607 1451 and logarithm data of the symmetrized scattering law are stored 607 1451 in the ENDF-6 formats [6]. 607 1451 607 1451 Table 1: The temperature and pressure conditions for ethanol. 607 1451 Temperature (K): 20 100 607 1451 Pressure (MPa): 0.1 0.1 607 1451 607 1451 References: 607 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 607 1451 (2014) 568-573. 607 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 607 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 607 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 607 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 607 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 607 1451 Hydrogenous Molecules by Molecular Dynamics", To be 607 1451 submitted. 607 1451 [6] Members of the Cross Sections Evaluation Working Group, 607 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 607 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 607 1451 Brookhaven National Laboratory, Upton, NY, 2009. 607 1451 607 1451 0.00000000 0.00000000 1 451 49 1 607 1451 0.00000000 0.00000000 7 2 4 1 607 1451 0.00000000 0.00000000 7 4 162418 1 607 1451 607 1 0 607 0 0 1001.00000 9.991673-1 2 0 0 0 607 7 2 492.169800 0.00000000 0 0 1 2 607 7 2 2 2 607 7 2 20.0000000 14.7556400 100.000000 51.1005100 607 7 2 607 7 0 1001.00000 9.991673-1 0 1 0 0 607 7 4 0.00000000 0.00000000 1 0 18 2 607 7 4 122.940000 395.256900 9.991673-1 10.0000000 0.00000000 6.00000000 607 7 4 1.00000000 9.46071000 11.8969100 0.00000000 0.00000000 2.00000000 607 7 4 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