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ÒÔÏÂÊÇÒý×ÔSimulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field£¬J. AM. CHEM. SOC. 2005, 127, 7192-7202µÄÒ»¸öƬ¶Î£¬ÊǹØÓÚReaxFFÁ¦³¡²ÎÊý»¯µÄ˵Ã÷£¬²»ÖªµÀ¾ßÌåÊÇÔõôִÐеģ¬Ï£ÍûÓÐÈË¿ÉÒÔÒ»Æð̽ÌÖÏ¡£ The force field was constructed by adding quantum chemical (QC) data for systems relevant to PDMS chemistry to the ReaxFF training set for Si/SiO materials. QC data for nonperiodic systems was obtained from DFT calculations performed using Jaguar (version 5.5) using the B3LYP functional and Pople¡¯s 6-311G**++ basis set.22 The Mulliken charges were obtain using Pople¡¯s 6-31G** basis set. To obtain the equation of state for disiloxane diol (HOMe2Si)2O crystal, DFT calculations were performed with the plane-wave code CASTEP (version 3.8) module in Cerius2. The generalized gradient approximation (GGA) proposed by Perdew, Burke, and Ernzerhof was used for the exchange-correlation energy, and ultrasoft pseudopotentials were used to replace the core electrons. We used the Perdew-Wang implementation of GGA with a kinetic energy cutoff of 380 eV. The Monkhorst-Pack scheme was used to generate the k-space grid with a 0.1 Å-1 spacing ÇëÎÊÒÔÉÏÕâЩ¾ßÌåÊÇÔõô²Ù×÷µÄ£¿ ÊDz»ÊÇ¿ÉÒÔÀí½â³É 1£©¡¢·ÇÖÜÆÚÐÔÌåϵµÄQCÊý¾ÝÓà DFTµÄ B3LYP/6-311G**++ Ä£ÐͽøÐмÆË㣻2£©¡¢MullikenµçºÉ´Ó6-31G**»ù×éµÄƵÂʼÆËã»ñµÃ 3£©¡¢HOMe2SiµÄ״̬·½³ÌÓÃCeriusÖеÄCASTEPÄ£¿éµÄPlane-wave·½·¨»ñµÃ£»4£©¡¢Ê¹ÓÃPBE-GGA¼ÆËã¹ØÁª-½»»»ÄÜ£¬³¬ÈíØÍÊÆ´úÌæºËµç×Ó£»5£©PW-GGA¼ÆËãÖУ¬¶¯ÄܽضÏÈ¡380eV£»6£©Ê¹ÓÃMonkhorst-Pack·½°¸²úÉúk-space¸ñµã£¬¿Õ¼ä¼ä¸ôΪ0.1°£ £¿ |
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