JENDL-5 TSL file 1 0 0 6012.00000 11.8969100 -1 0 6 1 637 1451 0.00000000 0.00000000 0 0 0 6 637 1451 1.00000000 10.0000000 0 0 12 5 637 1451 0.00000000 0.00000000 0 0 42 3 637 1451 C(C2H6O) KYOTO-U EVAL-FEB21 Y. Abe 637 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 637 1451 ----JENDL-5 MATERIAL 637 637 1451 -----THERMAL NEUTRON SCATTERING DATA 637 1451 ------ENDF-6 FORMAT 637 1451 637 1451 The scattering law of C in the solid ethanol (C2H6O) is 637 1451 evaluated by the incoherent scattering approximation with the 637 1451 self-scattering law represented by the Gaussian approximation 637 1451 [1]. The density state for C is analyzed using the MD simulation 637 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 637 1451 constant temperature and pressure condition. The input topology 637 1451 of ethanol is generated using CHARMM-GUI [4]. The evaluation is 637 1451 conducted at 20 and 100 K. The temperature and pressure 637 1451 conditions are listed in Table 1. Note that ethanol is evaluated 637 1451 as solid at 20 and 100 K. Scattering law data are generated by 637 1451 our developed code, KUNSCA [5] at 801 alpha points between 1E-5 637 1451 and 1E+3 and 402 beta points between 3.95E-6 and 3.95E+2 with 637 1451 equally logarithmic intervals including beta=0. All alpha and 637 1451 beta values are normalized by the thermal energy of 25.3 meV, 637 1451 and logarithm data of the symmetrized scattering law are stored 637 1451 in the ENDF-6 formats [6]. 637 1451 637 1451 Table 1: The temperature and pressure conditions for ethanol. 637 1451 Temperature (K): 20 100 637 1451 Pressure (MPa): 0.1 0.1 637 1451 637 1451 References: 637 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 637 1451 (2014) 568-573. 637 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 637 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 637 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 637 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 637 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 637 1451 Hydrogenous Molecules by Molecular Dynamics", To be 637 1451 submitted. 637 1451 [6] Members of the Cross Sections Evaluation Working Group, 637 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 637 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 637 1451 Brookhaven National Laboratory, Upton, NY, 2009. 637 1451 637 1451 0.00000000 0.00000000 1 451 49 1 637 1451 0.00000000 0.00000000 7 2 4 1 637 1451 0.00000000 0.00000000 7 4 162418 1 637 1451 637 1 0 637 0 0 6012.00000 11.8969100 2 0 0 0 637 7 2 11.1180000 0.00000000 0 0 1 2 637 7 2 2 2 637 7 2 20.0000000 5.22079300 100.000000 25.2235400 637 7 2 637 7 0 6012.00000 11.8969100 0 1 0 0 637 7 4 0.00000000 0.00000000 1 0 18 2 637 7 4 9.46071000 395.256900 11.8969100 10.0000000 0.00000000 2.00000000 637 7 4 1.00000000 3.74480100 15.8575100 0.00000000 0.00000000 1.00000000 637 7 4 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