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On page 10 line 5-7, "Therefore the aggregation ... number integrals (Figure 8)." and Figure 8 are ambiguous.  What did authors use statistical sampling trajectories for the production of RDFs in Figure 8?  The trajectories were obtained by performing the simulation of m-HBA, o-HBA, or MeOH-CO2 bi-system? (Without HBA?)  The authors should clarify them.

ÎÒ²»Ì«Ã÷°×¡°What did authors use statistical sampling trajectories for the production of RDFs in Figure 8? ¡±£¬ËûÎʵÄʲôÒâ˼£¬ÊÇÎÊÎÒµÄͳ¼Æ²ÉÑùÓõÄʲô·½·¨Âð(ÎÒµÄÌåϵ¶¼ÊÇÓÃgromacs½øÐмÆËãÄ£ÄâµÄ£¬²»ÖªµÀÈçºÎ»Ø´ðËûµÄÕâ¸öÌáÎÊ), »¹ÊÇËûÏëÈÃÎÒ×öÕâ¸ö¡°The trajectories were obtained by performing the simulation of m-HBA, o-HBA, or MeOH-CO2 bi-system? (Without HBA?)  The authors should clarify them
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tpp001

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Originally posted by yahoohoo at 2011-06-14 14:04:13:
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¡°On page 5 line 10, "For the o-HBA and m-HBA molecules, the OPLS-AA force field was used [16].".  The authors should provide the details of the molecular model used in the present study.  I presume the solute molecule is treated at "flexible" and "non-polarizable", however, there is no obvious explanation through the Section 2.¡±
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ghcacj(½ð±Ò+3): лл 2011-06-14 17:44:44
tpp001(½ð±Ò+5): лл 2011-06-15 14:14:10
ÒýÓûØÌû:
Originally posted by tpp001 at 2011-06-14 08:41:36:
Éó¸åÈËÌá³öÀ´ÕâÑùµÄÒ»¸öÎÊÌ⣺
On page 10 line 5-7, "Therefore the aggregation ... number integrals (Figure 8)." and Figure 8 are ambiguous.  What did authors use statistical sampling traj ...

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Óù½£½­ºþ(½ð±Ò+3): лл 2011-06-15 20:06:58
tpp001(½ð±Ò+5): лл~~ 2011-06-16 14:25:39
tpp001(½ð±Ò+5): thanks 2011-06-23 10:14:17
ÒýÓûØÌû:
Originally posted by tpp001 at 2011-06-15 15:17:17:
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¡°On page 5 line 10, "For the o-HBA and m-HBA molecules, the OPLS-AA force field was used [16].".  The authors should provide the de ...

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zhaoliang_fly

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Óù½£½­ºþ(½ð±Ò+3): лл 2011-08-06 09:36:12
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Molecular dynamics simulation!
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