JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 602 1451 0.00000000 0.00000000 0 0 0 6 602 1451 1.00000000 10.0000000 0 0 12 5 602 1451 0.00000000 0.00000000 0 0 42 2 602 1451 H(C9H12) KYOTO-U EVAL-FEB21 Y. Abe 602 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 602 1451 ----JENDL-5 MATERIAL 602 602 1451 -----THERMAL NEUTRON SCATTERING DATA 602 1451 ------ENDF-6 FORMAT 602 1451 602 1451 The scattering law of H in the liquid mesitylene (C9H12) is 602 1451 evaluated by the incoherent scattering approximation with the 602 1451 self-scattering law represented by the Gaussian approximation 602 1451 [1]. The density state for H is analyzed using the MD simulation 602 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 602 1451 constant temperature and pressure condition. The input topology 602 1451 of mesitylene is generated using CHARMM-GUI [4]. The evaluation 602 1451 is conducted at 200, 250 and 300 K. The temperature and pressure 602 1451 conditions are listed in Table 1. Note that mesitylene is 602 1451 evaluated as liquid between 200 and 300 K. Scattering law data 602 1451 are generated by our developed code, KUNSCA [5] at 801 alpha 602 1451 points between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 602 1451 and 3.95E+2 with equally logarithmic intervals including beta=0. 602 1451 All alpha and beta values are normalized by the thermal energy 602 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 602 1451 law are stored in the ENDF-6 formats [6]. 602 1451 602 1451 Table 1: The temperature and pressure conditions for mesitylene. 602 1451 Temperature (K): 200 250 300 602 1451 Pressure (MPa): 0.1 0.1 0.1 602 1451 602 1451 References: 602 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 602 1451 (2014) 568-573. 602 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 602 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 602 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 602 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 602 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 602 1451 Hydrogenous Molecules by Molecular Dynamics", To be 602 1451 submitted. 602 1451 [6] Members of the Cross Sections Evaluation Working Group, 602 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 602 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 602 1451 Brookhaven National Laboratory, Upton, NY, 2009. 602 1451 602 1451 0.00000000 0.00000000 1 451 48 1 602 1451 0.00000000 0.00000000 7 4 216687 1 602 1451 602 1 0 602 0 0 1001.00000 9.991673-1 0 1 0 0 602 7 4 0.00000000 0.00000000 1 0 12 1 602 7 4 245.879900 395.256900 9.991673-1 10.0000000 0.00000000 12.0000000 602 7 4 1.00000000 42.5731900 11.8969100 0.00000000 0.00000000 9.00000000 602 7 4 0.00000000 0.00000000 0 0 1 402 602 7 4 402 2 602 7 4 200.000000 0.00000000 2 0 1 801 602 7 4 801 2 602 7 4 1.000000-5 15.9681800 1.023293-5 15.9451500 1.047129-5 15.9221200 602 7 4 1.071519-5 15.8990900 1.096478-5 15.8760700 1.122018-5 15.8530400 602 7 4 1.148154-5 15.8300100 1.174898-5 15.8069800 1.202264-5 15.7839500 602 7 4 1.230269-5 15.7609200 1.258925-5 15.7378900 1.288250-5 15.7148700 602 7 4 1.318257-5 15.6918400 1.348963-5 15.6688100 1.380384-5 15.6457800 602 7 4 1.412538-5 15.6227500 1.445440-5 15.5997200 1.479108-5 15.5766900 602 7 4 1.513561-5 15.5536600 1.548817-5 15.5306300 1.584893-5 15.5076000 602 7 4 1.621810-5 15.4845700 1.659587-5 15.4615500 1.698244-5 15.4385200 602 7 4 1.737801-5 15.4154900 1.778279-5 15.3924600 1.819701-5 15.3694300 602 7 4 1.862087-5 15.3464000 1.905461-5 15.3233700 1.949845-5 15.3003400 602 7 4 1.995262-5 15.2773100 2.041738-5 15.2542800 2.089296-5 15.2312400 602 7 4 2.137962-5 15.2082100 2.187762-5 15.1851800 2.238721-5 15.1621500 602 7 4 2.290868-5 15.1391200 2.344229-5 15.1160900 2.398833-5 15.0930600 602 7 4 2.454709-5 15.0700300 2.511886-5 15.0470000 2.570396-5 15.0239600 602 7 4 2.630268-5 15.0009300 2.691535-5 14.9779000 2.754229-5 14.9548700 602 7 4 2.818383-5 14.9318400 2.884032-5 14.9088000 2.951209-5 14.8857700 602 7 4 3.019952-5 14.8627400 3.090295-5 14.8397100 3.162278-5 14.8166700 602 7 4 3.235937-5 14.7936400 3.311311-5 14.7706100 3.388442-5 14.7475700 602 7 4 3.467369-5 14.7245400 3.548134-5 14.7015100 3.630781-5 14.6784700 602 7 4 3.715352-5 14.6554400 3.801894-5 14.6324000 3.890451-5 14.6093700 602 7 4 3.981072-5 14.5863400 4.073803-5 14.5633000 4.168694-5 14.5402700 602 7 4 4.265795-5 14.5172300 4.365158-5 14.4941900 4.466836-5 14.4711600 602 7 4 4.570882-5 14.4481200 4.677351-5 14.4250900 4.786301-5 14.4020500 602 7 4 4.897788-5 14.3790100 5.011872-5 14.3559800 5.128614-5 14.3329400 602 7 4 5.248075-5 14.3099000 5.370318-5 14.2868600 5.495409-5 14.2638200 602 7 4 5.623413-5 14.2407900 5.754399-5 14.2177500 5.888437-5 14.1947100 602 7 4 6.025596-5 14.1716700 6.165950-5 14.1486300 6.309573-5 14.1255900 602 7 4 6.456542-5 14.1025500 6.606934-5 14.0795100 6.760830-5 14.0564700 602 7 4 6.918310-5 14.0334300 7.079458-5 14.0103900 7.244360-5 13.9873400 602 7 4 7.413102-5 13.9643000 7.585776-5 13.9412600 7.762471-5 13.9182100 602 7 4 7.943282-5 13.8951700 8.128305-5 13.8721300 8.317638-5 13.8490800 602 7 4 8.511380-5 13.8260400 8.709636-5 13.8029900 8.912509-5 13.7799500 602 7 4 9.120108-5 13.7569000 9.332543-5 13.7338500 9.549926-5 13.7108100 602 7 4 9.772372-5 13.6877600 1.000000-4 13.6647100 1.023293-4 13.6416600 602 7 4 1.047129-4 13.6186100 1.071519-4 13.5955600 1.096478-4 13.5725100 602 7 4 1.122018-4 13.5494600 1.148154-4 13.5264100 1.174898-4 13.5033600 602 7 4 1.202264-4 13.4803100 1.230269-4 13.4572500 1.258925-4 13.4342000 602 7 4 1.288250-4 13.4111400 1.318257-4 13.3880900 1.348963-4 13.3650300 602 7 4 1.380384-4 13.3419800 1.412538-4 13.3189200 1.445440-4 13.2958600 602 7 4 1.479108-4 13.2728000 1.513561-4 13.2497400 1.548817-4 13.2266800 602 7 4 1.584893-4 13.2036200 1.621810-4 13.1805600 1.659587-4 13.1575000 602 7 4 1.698244-4 13.1344300 1.737801-4 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4 4.466836-4 12.1646300 4.570882-4 12.1415000 4.677351-4 12.1183700 602 7 4 4.786301-4 12.0952400 4.897788-4 12.0721100 5.011872-4 12.0489700 602 7 4 5.128614-4 12.0258300 5.248075-4 12.0026900 5.370318-4 11.9795400 602 7 4 5.495409-4 11.9563900 5.623413-4 11.9332400 5.754399-4 11.9100900 602 7 4 5.888437-4 11.8869300 6.025596-4 11.8637700 6.165950-4 11.8406100 602 7 4 6.309573-4 11.8174400 6.456542-4 11.7942700 6.606934-4 11.7711000 602 7 4 6.760830-4 11.7479200 6.918310-4 11.7247400 7.079458-4 11.7015600 602 7 4 7.244360-4 11.6783700 7.413102-4 11.6551800 7.585776-4 11.6319800 602 7 4 7.762471-4 11.6087800 7.943282-4 11.5855800 8.128305-4 11.5623800 602 7 4 8.317638-4 11.5391600 8.511380-4 11.5159500 8.709636-4 11.4927300 602 7 4 8.912509-4 11.4695000 9.120108-4 11.4462800 9.332543-4 11.4230400 602 7 4 9.549926-4 11.3998000 9.772372-4 11.3765600 1.000000-3 11.3533100 602 7 4 1.023293-3 11.3300600 1.047129-3 11.3068000 1.071519-3 11.2835300 602 7 4 1.096478-3 11.2602600 1.122018-3 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