CIESC Journal ›› 2021, Vol. 72 ›› Issue (9): 4796-4807.DOI: 10.11949/0438-1157.20201770
• Separation engineering • Previous Articles Next Articles
Chuang LI1(
),Yang ZHANG1(),Xiaojuan LIU1,Xuezhong WANG2()
Received:2020-12-09
Revised:2021-08-02
Online:2021-09-05
Published:2021-09-05
Contact:
Yang ZHANG,Xuezhong WANG
李闯1(),张扬1(),刘小娟1,王学重2()
通讯作者:
张扬,王学重
作者简介:李闯（1994—），男，硕士研究生，基金资助:CLC Number:
Chuang LI, Yang ZHANG, Xiaojuan LIU, Xuezhong WANG. Modeling and experimental study of additives on solution crystallization of aspirin[J]. CIESC Journal, 2021, 72(9): 4796-4807.
李闯, 张扬, 刘小娟, 王学重. 添加剂作用下阿司匹林结晶模拟和实验研究[J]. 化工学报, 2021, 72(9): 4796-4807.
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Fig.1 Schematic of aspirin crystallization experiments
Fig.2 Aspirin unit cell, AE morphology and experimental crystal habits
| Face | Multiplicity | 面积占比/% |
|---|---|---|
| （1 0 0） | 2 | 51.93 |
| （1 1 0） | 4 | 10.42 |
| （0 1 1） | 4 | 11.44 |
| （0 0 2） | 2 | 25.39 |
| （1 1 -1） | 4 | 0.60 |
| （1 1 1） | 4 | 0.22 |
Table 1 Theoretical crystal habits and percentage of total crystal plane area obtained from AE model
| Face | Multiplicity | 面积占比/% |
|---|---|---|
| （1 0 0） | 2 | 51.93 |
| （1 1 0） | 4 | 10.42 |
| （0 1 1） | 4 | 11.44 |
| （0 0 2） | 2 | 25.39 |
| （1 1 -1） | 4 | 0.60 |
| （1 1 1） | 4 | 0.22 |
Fig.3 Atoms and functional groups on different crystal planes
Fig.4 Schematic diagram of morphological changes of crystals that inhibit the growth of aspirin crystals (0 1 1)
| 添加剂（聚合度） | Eads/(kcal/mol) | |||||
|---|---|---|---|---|---|---|
| （1 0 0） | （1 1 0） | （0 1 1） | （0 0 2） | （1 1 -1） | （1 1 1） | |
| PVP（45） | -122.35 | -135.69 | -159.11 | -129.30 | -120.90 | -90.74 |
| PVP（90） | -220.06 | -237.32 | -277.11 | -207.90 | -180.92 | -148.76 |
| PVP（135） | -260.23 | -303.76 | -338.57 | -256.32 | -222.13 | -195.33 |
| HPMC（100） | -301.15 | -211.30 | -197.18 | -311.26 | -268.76 | -268.81 |
Table 2 Adsorption energy of additives on different crystal faces of aspirin
| 添加剂（聚合度） | Eads/(kcal/mol) | |||||
|---|---|---|---|---|---|---|
| （1 0 0） | （1 1 0） | （0 1 1） | （0 0 2） | （1 1 -1） | （1 1 1） | |
| PVP（45） | -122.35 | -135.69 | -159.11 | -129.30 | -120.90 | -90.74 |
| PVP（90） | -220.06 | -237.32 | -277.11 | -207.90 | -180.92 | -148.76 |
| PVP（135） | -260.23 | -303.76 | -338.57 | -256.32 | -222.13 | -195.33 |
| HPMC（100） | -301.15 | -211.30 | -197.18 | -311.26 | -268.76 | -268.81 |
Fig.5 Fitting curves of aspirin mass solubility in ethanol water solvent with different water content
| T/K | b1 | b2 | b3 | b4 | b5 | 最大溶解度Cmax×10-2/(g/g) | w×10-2 | RMSD×10-2 |
|---|---|---|---|---|---|---|---|---|
| 278.15 | -2.105 | 1.990 | -13.57 | 18.80 | -16.62 | 13.21 | 8.772 | 0.1761 |
| 283.15 | -1.921 | 1.953 | -11.01 | 13.53 | -13.98 | 16.14 | 10.66 | 0.0716 |
| 293.15 | -1.538 | 1.895 | -7.609 | 1.179 | -0.708 | 24.20 | 12.80 | 0.1114 |
| 298.15 | -1.349 | 2.144 | -9.451 | 7.815 | -7.170 | 29.65 | 13.15 | 0.1393 |
| 303.15 | -1.130 | 1.716 | -6.801 | 2.970 | -3.928 | 36.17 | 13.53 | 0.1843 |
| 313.15 | -0.790 | 1.934 | -6.496 | 3.221 | -4.178 | 52.91 | 16.31 | 0.2273 |
| 323.15 | -0.436 | 2.340 | -9.745 | 17.81 | -17.69 | 78.37 | 20.21 | 0.3460 |
| 333.15 | -0.082 | 0.551 | 4.396 | -13.09 | 6.882 | 121.0 | 34.97 | 0.6620 |
Table 3 Mass solubility fitting parameters and maximum solubility of aspirin
| T/K | b1 | b2 | b3 | b4 | b5 | 最大溶解度Cmax×10-2/(g/g) | w×10-2 | RMSD×10-2 |
|---|---|---|---|---|---|---|---|---|
| 278.15 | -2.105 | 1.990 | -13.57 | 18.80 | -16.62 | 13.21 | 8.772 | 0.1761 |
| 283.15 | -1.921 | 1.953 | -11.01 | 13.53 | -13.98 | 16.14 | 10.66 | 0.0716 |
| 293.15 | -1.538 | 1.895 | -7.609 | 1.179 | -0.708 | 24.20 | 12.80 | 0.1114 |
| 298.15 | -1.349 | 2.144 | -9.451 | 7.815 | -7.170 | 29.65 | 13.15 | 0.1393 |
| 303.15 | -1.130 | 1.716 | -6.801 | 2.970 | -3.928 | 36.17 | 13.53 | 0.1843 |
| 313.15 | -0.790 | 1.934 | -6.496 | 3.221 | -4.178 | 52.91 | 16.31 | 0.2273 |
| 323.15 | -0.436 | 2.340 | -9.745 | 17.81 | -17.69 | 78.37 | 20.21 | 0.3460 |
| 333.15 | -0.082 | 0.551 | 4.396 | -13.09 | 6.882 | 121.0 | 34.97 | 0.6620 |
Fig.6 Observed morphology of aspirin crystals under different additive conditions
| 添加剂 | 统计数目 | 平均长径比 |
|---|---|---|
| 0 | 60 | 1.93±0.32 |
| 0.05% PVP K13-18 | 60 | 1.58±0.26 |
| 0.01% PVP K29-32 | 72 | 1.63±0.22 |
| 0.05% PVP K29-32 | 73 | 1.39±0.24 |
| 0.1% PVP K29-32 | 64 | 1.10±0.21 |
| 0.05% PVP K88-96 | 80 | 1.22±0.22 |
| 0.01% HPMC | 52 | 3.81±1.25 |
| 0.05% HPMC | 66 | 6.19±2.01 |
| 0.1% HPMC | 78 | 7.62±2.41 |
Table 4 Experimental aspirin crystal aspect ratio under different additives
| 添加剂 | 统计数目 | 平均长径比 |
|---|---|---|
| 0 | 60 | 1.93±0.32 |
| 0.05% PVP K13-18 | 60 | 1.58±0.26 |
| 0.01% PVP K29-32 | 72 | 1.63±0.22 |
| 0.05% PVP K29-32 | 73 | 1.39±0.24 |
| 0.1% PVP K29-32 | 64 | 1.10±0.21 |
| 0.05% PVP K88-96 | 80 | 1.22±0.22 |
| 0.01% HPMC | 52 | 3.81±1.25 |
| 0.05% HPMC | 66 | 6.19±2.01 |
| 0.1% HPMC | 78 | 7.62±2.41 |
| 实验 编号 | 添加剂 浓度/% | 晶种量/% | 降温速率/ (K/min) | 搅拌速率/(r/min) | 加水速率/(ml/min) |
|---|---|---|---|---|---|
| 1 | 0 | 1 | 0.3 | 250 | 5 |
| 2 | 0.01 | 1 | 0.3 | 250 | 5 |
| 3 | 0.05 | 1 | 0.3 | 250 | 5 |
| 4 | 0.10 | 1 | 0.3 | 250 | 5 |
| 5 | 0.05 | 0 | 0.3 | 250 | 5 |
| 6 | 0.05 | 0.5 | 0.3 | 250 | 5 |
| 7 | 0.05 | 3 | 0.3 | 250 | 5 |
| 8 | 0.05 | 1 | 0.1 | 250 | 5 |
| 9 | 0.05 | 1 | 0.5 | 250 | 5 |
| 10 | 0.05 | 1 | 0.3 | 150 | 5 |
| 11 | 0.05 | 1 | 0.3 | 350 | 5 |
| 12 | 0.05 | 1 | 0.3 | 250 | 20 |
| 13 | 0.05 | 1 | 0.3 | 250 | 一次性倾倒 |
Table 5 Summary of single factor experiment conditions
| 实验 编号 | 添加剂 浓度/% | 晶种量/% | 降温速率/ (K/min) | 搅拌速率/(r/min) | 加水速率/(ml/min) |
|---|---|---|---|---|---|
| 1 | 0 | 1 | 0.3 | 250 | 5 |
| 2 | 0.01 | 1 | 0.3 | 250 | 5 |
| 3 | 0.05 | 1 | 0.3 | 250 | 5 |
| 4 | 0.10 | 1 | 0.3 | 250 | 5 |
| 5 | 0.05 | 0 | 0.3 | 250 | 5 |
| 6 | 0.05 | 0.5 | 0.3 | 250 | 5 |
| 7 | 0.05 | 3 | 0.3 | 250 | 5 |
| 8 | 0.05 | 1 | 0.1 | 250 | 5 |
| 9 | 0.05 | 1 | 0.5 | 250 | 5 |
| 10 | 0.05 | 1 | 0.3 | 150 | 5 |
| 11 | 0.05 | 1 | 0.3 | 350 | 5 |
| 12 | 0.05 | 1 | 0.3 | 250 | 20 |
| 13 | 0.05 | 1 | 0.3 | 250 | 一次性倾倒 |
| 实验编号 | D10/μm | D50/μm | D90/μm | 松装密度/(g/cm3) | 振实密度/(g/cm3) | 休止角/(°) | 收率/% | CV/% |
|---|---|---|---|---|---|---|---|---|
| 1 | 201 | 544 | 1030 | 0.41 | 0.52 | 43 | 88.91 | 56.37 |
| 2 | 144 | 438 | 886 | 0.58 | 0.67 | 33 | 88.61 | 62.74 |
| 3 | 144 | 363 | 712 | 0.72 | 0.78 | 26 | 88.33 | 57.13 |
| 4 | 107 | 270 | 496 | 0.71 | 0.75 | 29 | 88.15 | 53.37 |
| 5 | 71.2 | 269 | 521 | 0.39 | 0.51 | 45 | 88.73 | 61.04 |
| 6 | 105 | 291 | 549 | 0.53 | 0.63 | 30 | 88.65 | 58.01 |
| 7 | 139 | 558 | 1040 | 0.65 | 0.73 | 28 | 87.85 | 56.83 |
| 8 | 279 | 579 | 1080 | 0.61 | 0.73 | 31 | 88.75 | 51.13 |
| 9 | 147 | 437 | 1170 | 0.53 | 0.68 | 35 | 87.35 | 86.71 |
| 10 | 35.3 | 472 | 1110 | 0.43 | 0.56 | 41 | 88.55 | 83.96 |
| 11 | 121 | 358 | 901 | 0.68 | 0.73 | 30 | 88.43 | 80.66 |
| 12 | 86.6 | 294 | 570 | 0.73 | 0.77 | 26 | 88.41 | 58.21 |
| 13 | 50.8 | 542 | 988 | 0.70 | 0.75 | 30 | 88.17 | 64.13 |
| 原料 | 74.5 | 459 | 916 | 0.43 | 0.55 | 40 | — | 67.81 |
Table 6 Summary of experimental results
| 实验编号 | D10/μm | D50/μm | D90/μm | 松装密度/(g/cm3) | 振实密度/(g/cm3) | 休止角/(°) | 收率/% | CV/% |
|---|---|---|---|---|---|---|---|---|
| 1 | 201 | 544 | 1030 | 0.41 | 0.52 | 43 | 88.91 | 56.37 |
| 2 | 144 | 438 | 886 | 0.58 | 0.67 | 33 | 88.61 | 62.74 |
| 3 | 144 | 363 | 712 | 0.72 | 0.78 | 26 | 88.33 | 57.13 |
| 4 | 107 | 270 | 496 | 0.71 | 0.75 | 29 | 88.15 | 53.37 |
| 5 | 71.2 | 269 | 521 | 0.39 | 0.51 | 45 | 88.73 | 61.04 |
| 6 | 105 | 291 | 549 | 0.53 | 0.63 | 30 | 88.65 | 58.01 |
| 7 | 139 | 558 | 1040 | 0.65 | 0.73 | 28 | 87.85 | 56.83 |
| 8 | 279 | 579 | 1080 | 0.61 | 0.73 | 31 | 88.75 | 51.13 |
| 9 | 147 | 437 | 1170 | 0.53 | 0.68 | 35 | 87.35 | 86.71 |
| 10 | 35.3 | 472 | 1110 | 0.43 | 0.56 | 41 | 88.55 | 83.96 |
| 11 | 121 | 358 | 901 | 0.68 | 0.73 | 30 | 88.43 | 80.66 |
| 12 | 86.6 | 294 | 570 | 0.73 | 0.77 | 26 | 88.41 | 58.21 |
| 13 | 50.8 | 542 | 988 | 0.70 | 0.75 | 30 | 88.17 | 64.13 |
| 原料 | 74.5 | 459 | 916 | 0.43 | 0.55 | 40 | — | 67.81 |
Fig.7 Crystal morphology of aspirin under different additive concentrations
Fig.8 Crystal morphology of aspirin under different seed crystal conditions
Fig.9 Two-dimensional monitoring diagram of the change of crystal morphology without seed crystal conditions
Fig.10 Crystal morphology of aspirin under different cooling rates
Fig.11 Crystal morphology of aspirin under different stirring rates
Fig.12 Crystal morphology of aspirin under different water addition rates
Fig.13 Comparison of the appearance of aspirin raw materials and optimized products
Fig.14 PXRD characterization results of aspirin raw materials and optimized products
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