van den Ende Joost A, Smets Mireille M H, de Jong Daniël T, Brugman Sander J T, Ensing Bernd, Tinnemans Paul T, Meekes Hugo, Cuppen Herma M
Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
Faraday Discuss. 2015;179:421-36. doi: 10.1039/c4fd00214h. Epub 2015 Apr 16.
DL-Norleucine is a molecular crystal exhibiting two enantiotropic phase transitions. The high temperature α ↔ γ transition has been shown to proceed through nucleation and growth [Mnyukh et al., J. Phys. Chem. Solids, 1975, 36, 127]. We focus on the low temperature β ↔ α transition in a combined computational and experimental study. The temperature dependence of the structural and energetic properties of both polymorphic forms is nearly identical. Molecular dynamics simulations and nudged elastic band calculations of the transition process itself, suggest that the transition is governed by cooperative movements of bilayers over relatively large energy barriers.
DL-正亮氨酸是一种呈现出两种互变相变的分子晶体。高温下的α↔γ转变已被证明是通过成核和生长过程进行的[姆纽赫等人,《固体物理化学杂志》,1975年,36卷,127页]。我们在一项结合计算和实验的研究中聚焦于低温下的β↔α转变。两种多晶型物的结构和能量性质对温度的依赖性几乎相同。对转变过程本身的分子动力学模拟和推挤弹性带计算表明,该转变受双层在相对较大能量势垒上的协同运动控制。