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Thermophysical Properties of Amorphous‐Paracrystalline Celluloses by Molecular Dynamics
Macromolecular Theory and Simulations ( IF 1.4 ) Pub Date : 2020-07-20 , DOI: 10.1002/mats.202070007
Jurgen Lange Bregado , Frederico Wanderley Tavares , Argimiro Resende Secchi , Iuri Soter Viana Segtovich

Front Cover: Cellulose amorphous‐paracrystalline structures of 36‐chains with 4‐10 glucose units per chain are obtained, and their thermophysical properties (glass‐transition, expansion, compressibility, and heat capacity) at different temperatures are investigated by Molecular Dynamics using the fluctuation method with CHARMM36 force field. The findings are relevant for transformation processes of crystalline native cellulose into partially or entirely amorphous cellulose structures. This is reported by Jurgen L. Bregado, Frederico W. Tavares, Argimiro R. Secchi, Iuri S. V. Segtovich in article 2000007.
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中文翻译:

分子动力学对非晶-多晶纤维素的热物理性质

前盖:获得了36条链的纤维素无定形-副晶体结构,每条链具有4-10个葡萄糖单元,并通过分子动力学研究了不同温度下它们的热物理性质(玻璃化转变,膨胀,可压缩性和热容)。 CHARMM36力场的波动方法。这些发现与将结晶天然纤维素转化为部分或完全无定形纤维素结构有关。Jurgen L. Bregado,Frederico W. Tavares,Argimiro R. Secchi,Iuri SV Segtovich在2000007号文章中对此进行了报道。
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更新日期:2020-07-20
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