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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 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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yahoohoo
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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
ghcacj(½ð±Ò+3): лл 2011-06-14 17:44:44
tpp001(½ð±Ò+5): лл 2011-06-15 14:14:10
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2Â¥2011-06-14 14:04:13
tpp001
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·Ç³£¸ÐлÄúµÄ»Ø¸´£¬ÎÒÕâÀﻹÓÐÒ»¸öÉó¸åÒâ¼û²»ÊǺÜÃ÷°× ¡°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.¡± ¶ÔÓÚÈÜÖÊ·Ö×ÓµÄÁ¦³¡²ÎÊýÊÇ"flexible"ÎÒ¿ÉÒÔÀí½â¡£ÒòΪÎÒÓõÄÁ¦³¡Öаüº¬ÁË¡°harmonic angle and dihedral angle¡±£¬µ«ÊǶÔÓÚ¡°non-polarizable¡±ÎÒ²»ÄÜÀí½â¡£ÔõôÑù²ÅÄÜÌåÏÖ³öÁ¦³¡²ÎÊýÊÇ¡°non-polarizable¡± |

3Â¥2011-06-15 15:17:17
yahoohoo
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tpp001(½ð±Ò+5): лл~~ 2011-06-16 14:25:39
tpp001(½ð±Ò+5): thanks 2011-06-23 10:14:17
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
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4Â¥2011-06-15 15:55:29
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Óù½£½ºþ(½ð±Ò+3): лл 2011-08-06 09:36:12
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