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mophyworld

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[½»Á÷] ¡¾ÇóÖú¡¿ReaxFF Á¦³¡²ÎÊý»¯ÎÊÌâÇë½Ì

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

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mophyworld

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Originally posted by qphll at 2011-05-20 12:28:02:
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ÎҲ鿴ÁËÒ»ÏÂReaxFFµÄtrain set, ÄÇÀïÓÐÕâÑù¼¸Àà:
Frequency
Charge
Heat_of_Formation
Geometry
Cell_Parameter
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mophyworld(½ð±Ò+10): O(¡É_¡É)Oлл£¡ 2011-05-19 09:48:50
heyo_123(½ð±Ò+12): »Ø´ðÎÊÌ⣬LZ£¨mophyworld£©À¡Ôù£¡ 2011-05-20 15:39:34
ÄãÕâÀïÌáµ½µÄϸ½Ú, ¶¼ÊÇÁ¿»¯¼ÆËãµÄ, ÑϸñÒâÒåÉϽ²ºÍReaxFFÁ¦³¡²ÎÊý»¯µÄ¾ßÌåϸ½Ú²½Öèûɶ¹ØÏµ.ºÜÃ÷ÏÔReaxFFµÄ²ÎÊý¶¼ÊÇÔÚÁ¿»¯Êý¾ÝµÄ»ù´¡ÉÏfitµÃµ½µÄ. Ŀǰ, ²ÅѵÁ·²ÎÊýµÄʱºò, ¿ÉÒÔÓÐÕâÑùµÄ¼¸ÀàÐÅÏ¢¿ÉÒÔʹÓÃ:

Frequency, charge, heat_of_formation, geometry, cell parameter, energy_difference

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2Â¥2011-05-17 15:11:32
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mophyworld

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ÒýÓûØÌû:
Originally posted by qphll at 2011-05-17 15:11:32:
ÄãÕâÀïÌáµ½µÄϸ½Ú, ¶¼ÊÇÁ¿»¯¼ÆËãµÄ, ÑϸñÒâÒåÉϽ²ºÍReaxFFÁ¦³¡²ÎÊý»¯µÄ¾ßÌåϸ½Ú²½Öèûɶ¹ØÏµ.ºÜÃ÷ÏÔReaxFFµÄ²ÎÊý¶¼ÊÇÔÚÁ¿»¯Êý¾ÝµÄ»ù´¡ÉÏfitµÃµ½µÄ. Ŀǰ, ²ÅѵÁ·²ÎÊýµÄʱºò, ¿ÉÒÔÓÐÕâÑùµÄ¼¸ÀàÐÅÏ¢¿ÉÒÔʹÓÃ:

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3Â¥2011-05-19 09:52:05
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qphll

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Originally posted by mophyworld at 2011-05-19 09:52:05:
²»ÖªµÀÄúÊÇ·ñ×ö¹ýÕâ·½ÃæµÄÏà¹Ø¹¤×÷£¬»¹ÓиöÎÊÌâÇë½Ì£ºÔÚReaxFFµÄÖÚ¶à²ÎÊýÖУ¬Èçcovalent radius¡¢vdw radius¡¢electronegativity¡¢hardnessµÈ»ù´¡²ÎÊýÊÇ·ñÊÇÔÚÆäËû²ÎÊý»¯¹¤×÷֮ǰÍê³ÉµÄ£¬»¹ÊǸúÆäËû²ÎÊýÒ»ÆðÄâ ...

Äã˵µ½µÄÕâЩ, ¿ÉÒÔËã×÷ÊÇGeneral parameter, »òÕßÊǵÚÒ»Ààatom based patameter,  Èç¹ûÊÇȫеÄÌåϵ, ÄÇÊÇÒªÊ×ÏÈÈ·¶¨ÏÂÀ´µÄ. ²»¹ý¾ø´ó¶àÊýµÄÇé¿öÏÂ, ÓÅ»¯¶àÊÇÕë¶ÔÔ­×Ó¼äµÄÏ໥×÷ÓÃ, ±ÈÈ罡³¤, ¼ü½ÇÀ´ÓÅ»¯µÄ.
4Â¥2011-05-19 11:19:30
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