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阿龙6678

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注册: 2008-05-28
性别: MM
专业: 固体无机化学

[求助] Material Studio的Sorption package模拟与实验不符请问该怎么调参数

最近在用sorption来做模拟，我做的是Xylene在MOF上吸附的模拟，实验值得出xylene是可以进入孔道被吸附的，但是在模拟中xylene根本进不去。请问我该调什么参数呢？刚开始学习做模拟不熟悉，望各位大侠赐教！

我做的过程是：
1. Load解出来的MOF晶体cif，然后用Build-Symetry-Supercell 把晶体变成2*2*3的P1格子
2. Load 用MS画好并clean的p-xylene结构
3. Sorption 计算部分所有的参数我都放在附图里面了。
4. 计算信息：
Task                         : Fixed pressure
Monte Carlo method             : Configurational bias
Random number seed             :  1307782553
---- Fixed pressure calculation parameters ----
Equilibration steps          :  1000000
Production steps             :  10000000
---- Energy parameters ----
  Forcefield                   : Universal
  Electrostatic terms:
  Summation method             : Ewald & Group
Accuracy                   : 1e-005 kcal/mol
Charge group cutoff          : 18.5 A
Buffer width                : 0.5 A
  van der Waals terms:
Summation method             : Atom based
Truncation method          : Cubic spline
Cutoff distance             : 18.5 A
Spline width                : 1 A
Buffer width                : 0.5 A
Sample interval                : 25 steps
---- Configurational Bias Monte Carlo method parameters ----
|                | Ratio    | Amplitude |
|                |             |                |
|__________________________________________
| Exchange |    3.000 |                |
| Regrowth |    2.000 |                |
| Twist       |    1.000 | 5 deg       |
| Rotate    |    1.000 | 5 deg       |
| Translate |    1.000 | 1 A          |

| Sorbate    | Head bias | Torsion    | Torsion    |
|                | steps       | twisters | bias steps |
|________________________________________________________
| p-Xylene |       10    |          0 |             |

---- Fixed pressure calculation ----
Framework charge             :  0.000 e per cell
| Sorbate    | Charge    | Fugacity |
|                |                | kPa          |
________________________________________
| p-Xylene |    0.000 |    101.000 |
Temperature                   :  1.000 K
Total Fugacity                :  101.000 kPa

---- Monte Carlo steps ----
|Sorbate  | Loading | Creation | Destruction| Regrowth | Rotation| Translation|C/D Ratio|
|          |             | steps    | steps       | steps    | steps    |Steps       |
|__________________________________________________________________________
| p-Xylene|    0 |             |                   |             |             |             |             |
|Accepted|          |          0 |          0    |          0 |          0 |          0  |       0  |
|Attempted|          | 2142880|  2142520    | 2856647 |1428268 |  142968  |          0 |
|  Ratio    |          |    0.000 |    0.000    |    0.000 |    0.000 |    0.000 |          |

---- Loading ----
| Sorbate    | Average    | Minimum    | Maximum    |
|                | loading    | loading       | loading       |
|________________________________________________________
| p-Xylene |    0.000 |          0    |          0    |

---- Isosteric heats ----
| Sorbate    | Average    | Minimum    | Maximum    |
|          | kcal/mol | kcal/mol | kcal/mol |
|________________________________________________________

---- Overall system energies ----
Average total energy          :  0.000 kcal/mol

5. 计算结果中的Etotal和Loading图也在附件里。

希望能够得到牛人指导！在此感激不尽！

Set up.png

Energy.png

Constraints Properties Job-Controls.png

Loading.png

Etotal.png

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