Smith Robert R, Williams Daryl R, Burnett Daniel J, Heng Jerry Y Y
Surfaces and Particle Engineering Laboratory, Department of Chemical Engineering, Imperial College London , South Kensington Campus, London SW7 2AZ, U.K.
Langmuir. 2014 Jul 15;30(27):8029-35. doi: 10.1021/la500688d. Epub 2014 Jun 30.
A computational model to predict the relative energy site contributions of a heterogeneous material from data collected by finite dilution-inverse gas chromatography (FD-IGC) is presented in this work. The methodology employed a multisolvent system site filling model utilizing Boltzmann statistics, expanding on previous efforts to calculate "experienced energies" at varying coverage, yielding a retention volume distribution allowing calculation of a surface free energy distribution. Surface free energy distributions were experimentally measured for racemic ibuprofen and β-mannitol powders, the energies of each were found in the ranges 43-52 and 40-55 mJ/m(2), respectively, over a surface coverage range of 0-8%. The computed contributions to surface energy values were found to match closely with data collected on macroscopic crystals by alternative techniques (±<1.5 mJ/m(2)).
本文提出了一种计算模型，用于根据有限稀释-反相气相色谱（FD-IGC）收集的数据预测非均质材料的相对能量位点贡献。该方法采用了基于玻尔兹曼统计的多溶剂系统位点填充模型，在先前计算不同覆盖率下“经验能量”的基础上进行了扩展，得到了一个保留体积分布，从而能够计算表面自由能分布。通过实验测量了外消旋布洛芬和β-甘露醇粉末的表面自由能分布，在0-8%的表面覆盖率范围内，它们各自的能量分别在43-52和40-55 mJ/m²范围内。计算得到的表面能值贡献与通过其他技术在宏观晶体上收集的数据密切匹配（±<1.5 mJ/m²）。
