JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 606 1451 0.00000000 0.00000000 0 0 0 6 606 1451 1.00000000 10.0000000 0 0 12 5 606 1451 0.00000000 0.00000000 0 0 42 2 606 1451 H(C2H6O) KYOTO-U EVAL-FEB21 Y. Abe 606 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 606 1451 ----JENDL-5 MATERIAL 606 606 1451 -----THERMAL NEUTRON SCATTERING DATA 606 1451 ------ENDF-6 FORMAT 606 1451 606 1451 The scattering law of H in the liquid ethanol (C2H6O) is 606 1451 evaluated by the incoherent scattering approximation with the 606 1451 self-scattering law represented by the Gaussian approximation 606 1451 [1]. The density state for H is analyzed using the MD simulation 606 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 606 1451 constant temperature and pressure condition. The input topology 606 1451 of ethanol is generated using CHARMM-GUI [4]. The evaluation is 606 1451 conducted at 200 and 300 K. The temperature and pressure 606 1451 conditions are listed in Table 1. Note that ethanol is evaluated 606 1451 as liquid at 200 and 300 K. Scattering law data are generated by 606 1451 our developed code, KUNSCA [5] at 801 alpha points between 1E-5 606 1451 and 1E+3 and 402 beta points between 3.95E-6 and 3.95E+2 with 606 1451 equally logarithmic intervals including beta=0. All alpha and 606 1451 beta values are normalized by the thermal energy of 25.3 meV, 606 1451 and logarithm data of the symmetrized scattering law are stored 606 1451 in the ENDF-6 formats [6]. 606 1451 606 1451 Table 1: The temperature and pressure conditions for ethanol. 606 1451 Temperature (K): 200 300 606 1451 Pressure (MPa): 0.1 0.1 606 1451 606 1451 References: 606 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 606 1451 (2014) 568-573. 606 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 606 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 606 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 606 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 606 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 606 1451 Hydrogenous Molecules by Molecular Dynamics", To be 606 1451 submitted. 606 1451 [6] Members of the Cross Sections Evaluation Working Group, 606 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 606 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 606 1451 Brookhaven National Laboratory, Upton, NY, 2009. 606 1451 606 1451 0.00000000 0.00000000 1 451 48 1 606 1451 0.00000000 0.00000000 7 4 162418 1 606 1451 606 1 0 606 0 0 1001.00000 9.991673-1 0 1 0 0 606 7 4 0.00000000 0.00000000 1 0 18 2 606 7 4 122.940000 395.256900 9.991673-1 10.0000000 0.00000000 6.00000000 606 7 4 1.00000000 9.46071000 11.8969100 0.00000000 0.00000000 2.00000000 606 7 4 1.00000000 3.74480100 15.8575100 0.00000000 0.00000000 1.00000000 606 7 4 0.00000000 0.00000000 0 0 1 402 606 7 4 402 2 606 7 4 200.000000 0.00000000 1 0 1 801 606 7 4 801 2 606 7 4 1.000000-5 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