Kier L B, Cheng C K, Karnes H T
Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23298, USA.
Biomed Chromatogr. 2000 Dec;14(8):530-4. doi: 10.1002/1099-0801(200012)14:8<530::AID-BMC13>3.0.CO;2-F.
Dynamic models of the behavior of solvent and solute molecules can be made using cellular automata. A chromatographic column was represented by use of a cellular automata grid of 43 x 200 spaces. Solvent (mobile phase), solute and stationary phase cells were designated to simulate the chromatographic situation. The movements of solute and solvent cells down the grid were monitored for different numbers of iterations, different flow rates and different affinities of the solutes for the stationary phase and the solvent for itself. The cellular automata dynamics were successfully able to model expected chromatographic behavior except in a few cases where the number of cells was not large enough to provide an average value reflective of the molecular situation.
可以使用细胞自动机建立溶剂和溶质分子行为的动态模型。通过一个43×200个空间的细胞自动机网格来表示色谱柱。指定溶剂（流动相）、溶质和固定相单元以模拟色谱情况。针对不同的迭代次数、不同的流速以及溶质对固定相和溶剂对自身的不同亲和力，监测溶质和溶剂单元在网格中的向下移动情况。细胞自动机动力学成功地能够模拟预期的色谱行为，只有少数情况下细胞数量不足以提供反映分子情况的平均值。
