Multiscale modeling of aspirin dissolution: from molecular resolution to experimental scales of time and size
Multiscale modeling of aspirin dissolution: from molecular resolution to experimental scales of time and size
复制标题
阿司匹林溶出的多尺度建模：从分子分辨率到时间和尺寸的实验尺度
作者：
Greiner;Choscz C;Eder C;Briesen
本文提出了阿司匹林溶出的多尺度建模方法。回顾了多尺度模拟技术的最新进展，并强调了推导绝对速率常数以预测晶体生长或溶解过程中动态特性的需要。我们最近对分子动力学和动力学蒙特卡罗模拟的研究中获得的绝对面特定速率常数被纳入基于经典传质方程的模拟中。作为实验参考，Jamin 型干涉仪用于监测本体液体内的面位移速度和浓度梯度。选择与基于非饱和所得溶液监测晶体溶解的模拟设置一致的实验设置。发现所研究的（001）面的面位移速度以及水中阿司匹林的最终平均浓度与实验数据非常吻合。模拟和实验均发现阿司匹林的溶出机制是扩散控制的。此外，还提出了一种预测研究中使用的所有实验和文献值（例如扩散系数和溶解度）的方法。
This paper presents a multiscale modeling approach for the dissolution of aspirin. Recent advances in multiscale simulation techniques are reviewed, and the need to derive absolute rate constants in order to predict dynamic properties during crystal growth or dissolution is highlighted. Absolute face-specific rate constants obtained in our recent study on molecular dynamics and kinetic Monte Carlo simulations are incorporated in a simulation based on the equations of classical mass transfer. As experimental reference, a Jamin-type interferometer is used to monitor the face displacement velocity and concentration gradient within the bulk liquid. An experimental setup that is consistent with the simulation settings to monitor crystal dissolution, based on a non-saturated resultant solution, is chosen. The face displacement velocity of the investigated (001) face as well as the final average concentration of aspirin in water are found to be in good agreement with the experimental data. The dissolution mechanism of aspirin is found to be diffusion-controlled in both the simulation and experiment. Furthermore, a method to predict all experimental and literature values used in the study, such as diffusion coefficients and solubilities, is presented.
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影响因子：
4.9
作者：
Greiner, Maximilian;Elts, Ekaterina;Briesen, Heiko
通讯作者：
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影响因子：
1.8
作者：
Greiner, Maximilian;Elts, Ekaterina;Briesen, Heiko
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影响因子：
3.7
作者：
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通讯作者：
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影响因子：
5.5
作者：
Agrawal, Shailesh;Paterson, Anthony (Tony);Bronlund, John
通讯作者：
Bronlund, John
用于有效分析晶体溶液界面分子动力学模拟的数据过滤
影响因子：
5.5
作者：
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通讯作者：
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