Towards A Understanding Of The Relationship Between Crystal Structure And Solvent Environment Based On The Molecular Level

Because of the polymorph phenomenon, there are significant differences in terms of solubility, stability and bioavailability degree. Controlling the growth of drug crystals to achieve desired polymorph legitimately has important practical significance in respect of the improvement of the medicinally-active ingredient and the optimization of dissolution rate. Based on benzoic acid,this study researched the relationship between crystal structure and solvent environment with the method combining experiments and simulations.The main contens of this article are as follows:The morphology and structure of benzoic acid crystals experimented in different solvents has significant difference.,including various kind of crystal morphology,different exposed crystal face and great changes of aspect ratio.The predicted benzoic acid crystal in different solvent through corrected attached energy model was calculated by way of molecular simulation. It has consistency with the experiment result.,proving the feasibility and correctness of the model. Besides, the simulation can give a further guidance on the experiment to obtain the desired experimental morphology.By contrast of benzoic acid experimental and predicted crystal, including the exposed characteristic atemic4cvel of MI crystal face,the interaction molecular level of solvent and MI crystal face, the macro level of polarity difference in different solvent,we can get the rule as follows.Under the same concentration,the greater the polarity of the solvent, the smaller the aspect ratio of the crystal habit, showing a certain degree of regularity. Simultaneously, the morphology and aspect ratio is affected by the solvent concentration.