Influence of Monovalent Salts on α-Glycine Crystal Growth from Aqueous Solution: Molecular Dynamics Simulations at Constant Supersaturation Conditions,The Journal of Physical Chemistry B

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Influence of Monovalent Salts on α-Glycine Crystal Growth from Aqueous Solution: Molecular Dynamics Simulations at Constant Supersaturation Conditions
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2021-10-13 , DOI: 10.1021/acs.jpcb.1c07168
Ekaterina Elts ₁ , Frederik Luxenburger ₁ , Heiko Briesen ₁

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The growth of α-glycine crystals from aqueous solution is investigated at constant supersaturations by utilizing the constant chemical potential molecular dynamics method. The study considers two faces (010) and (011) that predominantly determine the α-glycine crystal morphology. The general Amber force field (GAFF) with two different charge sets derived from semi-empirical calculations using the complete neglect of differential overlap method (CNDO) and from density functional calculations using the double-numerical plus d- and p-polarization basis set (DNP) is applied to describe α-glycine. The extended simple point charge model is used to simulate water. It is observed that the GAFF/DNP set leads to a much slower integration of glycine molecules into the crystal structure than the GAFF/CNDO set. The GAFF/CNDO set, however, causes the growth even at concentrations well below the experimental solubility. For the GAFF/DNP set, the influence of potassium chloride (KCl) and sodium chloride (NaCl) on the face growth rates is investigated. The parameters recently proposed by Yagasaki et al. [J. Chem. Theory Comput.2020,16, 2460–2473] are used to describe salt ions, as standard GAFF parameters lead to the unexpected formation of salt clusters at a concentration lower than the experimental solubility value. According to our simulation results, both salts suppress the growth of the (011) and (010) faces. The inhibiting effect of NaCl is much stronger than that of KCl for the (011) face, while both salts have a similar inhibiting effect on the (010) face. The results are in line with the experimental observations of the impact of salt ions on the α-glycine growth rates for the (011) face reported in literature.

中文翻译：

单价盐对水溶液中 α-甘氨酸晶体生长的影响：恒定过饱和条件下的分子动力学模拟

利用恒定化学势分子动力学方法研究了在恒定过饱和度下从水溶液中生长 α-甘氨酸晶体。该研究考虑了主要决定 α-甘氨酸晶体形态的两个面 (010) 和 (011)。具有两个不同电荷组的一般琥珀力场 (GAFF) 来自使用完全忽略微分重叠法 (CNDO) 的半经验计算和使用双数值加 d 和 p 极化基组的密度泛函计算（ DNP) 用于描述 α-甘氨酸。扩展的简单点电荷模型用于模拟水。据观察，与 GAFF/CNDO 组相比，GAFF/DNP 组导致甘氨酸分子整合到晶体结构中的速度要慢得多。然而，GAFF/CNDO 集，即使在远低于实验溶解度的浓度下也会导致生长。对于 GAFF/DNP 组，研究了氯化钾 (KCl) 和氯化钠 (NaCl) 对面生长速率的影响。Yagasaki 等人最近提出的参数。[J.化学。理论计算。2020, 16, 2460–2473] 用于描述盐离子，因为标准 GAFF 参数会导致在低于实验溶解度值的浓度下意外形成盐簇。根据我们的模拟结果，两种盐都抑制了（011）和（010）面的生长。NaCl对(011)面的抑制作用远强于KCl，而两种盐对(010)面的抑制作用相似。结果与文献报道的盐离子对(011)面α-甘氨酸生长速率影响的实验观察结果一致。

更新日期：2021-10-28

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