Linking solution chemistry to crystal nucleation: the case of tetrolic acid

2005 ◽  
pp. 1531 ◽  
Author(s):  
S. Parveen ◽  
R. J. Davey ◽  
G. Dent ◽  
R. G. Pritchard
Keyword(s):  
Solution Chemistry ◽  
Crystal Nucleation ◽  
Tetrolic Acid

scholarly journals Unveiling the self-association and desolvation in crystal nucleation

IUCrJ ◽  
2021 ◽  
Vol 8 (3) ◽  
pp. 468-479
Author(s):  
Danning Li ◽  
Yongli Wang ◽  
Shuyi Zong ◽  
Na Wang ◽  
Xin Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Interaction Strength ◽  
Solution Chemistry ◽  
The Self ◽  
Crystal Nucleation ◽  
Nucleation Kinetics ◽  
Molecular Conformations ◽  
Self Association ◽  
Induction Times ◽  
The Relationship

As the first step in the crystallization process, nucleation has been studied by many researchers. In this work, phenacetin (PHEN) was selected as a model compound to investigate the relationship between the solvent and nucleation kinetics. Induction times at different supersaturation in six solvents were measured. FTIR and NMR spectroscopy were employed to explore the solvent–solute interactions and the self-association properties in solution. Density functional theory (DFT) was adopted to evaluate the strength of solute–solvent interactions and the molecular conformations in different solvents. Based on these spectroscopy data, molecular simulation and nucleation kinetic results, a comprehensive understanding of the relationship between molecular structure, crystal structure, solution chemistry and nucleation dynamics is discussed. Both the solute–solvent interaction strength and the supramolecular structure formed by the self-association of solute molecules affect the nucleation rate. The findings reported here shed new light on the molecular mechanism of nucleation in solution.

scholarly journals Insight into the role of pre-assembly and desolvation in crystal nucleation: a case of p-nitrobenzoic acid

2019 ◽  
Vol 75 (5) ◽  
pp. 845-854
Author(s):  
Shuyi Zong ◽  
Jingkang Wang ◽  
Hao Wu ◽  
Qi Liu ◽  
Yunhui Hao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Structural Similarity ◽  
Solution Chemistry ◽  
Crystal Nucleation ◽  
Energy Calculation ◽  
Nucleation Process ◽  
Nucleation Kinetics ◽  
Nitrobenzoic Acid ◽  
The Relationship

As one of the most important phenomena in crystallization, the crystal nucleation process has always been the focus of research. In this work, influences of pre-assembly species and the desolvation process on the crystal nucleation process were studied. p-Nitrobenzoic acid (PNBA) was taken as a model compound to investigate the relationship between solution chemistry and nucleation kinetics in seven different solvents. One unsolvated form and four solvates of PNBA were obtained and one of the solvates was newly discovered. The nucleation behaviours and nucleation kinetics of PNBA in the seven solvents were studied and analyzed. Density functional theory (DFT) and solvation energy calculation were adopted to evaluate the strength of solute–solvent interactions. Vibrational spectroscopy combined with molecular simulation was applied to reveal the pre-assembly species in the solution. Based on these results, a comprehensive understanding of the relationship between molecular structure, crystal structure, solution chemistry and nucleation dynamics was proposed and discussed. It was found that the structural similarity between solution chemistry and crystal structure, the interaction between specific sites and the overall strength of solvation will jointly affect the nucleation process.

Crystal nucleation from solutions – transition states, rate determining steps and complexity

2015 ◽  
Vol 179 ◽  
pp. 9-26 ◽  
Author(s):  
Roger J. Davey ◽  
Kevin R. Back ◽  
Rachel A. Sullivan
Keyword(s):  
Solution Chemistry ◽  
Nucleation Theory ◽  
Crystal Nucleation ◽  
Classical Nucleation Theory ◽  
Physical Organic Chemistry ◽  
Rate Determining Step ◽  
Physical Organic ◽  
Molecular Scale ◽  
Molecular Interpretation ◽  
Introductory Paper

This introductory paper offers a contemporary view of crystal nucleation. We begin with a molecular interpretation of the transition state and then revisit the use of classical nucleation theory as a means of obtaining molecular scale information from kinetic data. Traditional physical organic chemistry has always utilised the combination of kinetics and thermodynamics in order to gain insight over reaction pathways. Here we demonstrate for the cases of sucrose and p-aminobenzoic acid how solution chemistry, crystallography and kinetics come together to provide self-consistent pictures of the molecular scale processes occurring during nucleation. In this and a number of other systems desolvation of specific functional groups is highlighted as the rate determining step. Finally we move on to discuss the question of complexity, both from a phase and molecular perspective.

Solution chemistry effects on the solvation shell of metal ions

2020 ◽  
Author(s):  
Xiangwen Wang ◽  
Dimitrios Toroz ◽  
Seonmyeong Kim ◽  
Simon Clegg ◽  
Gun-Sik Park ◽  
...  
Keyword(s):  
Metal Ions ◽  
Pure Water ◽  
Solvation Shell ◽  
Solution Chemistry ◽  
Chemical Characteristics ◽  
Velocity Autocorrelation Function ◽  
Ionic Solvation ◽  
General Terms ◽  
Alkaline Earth Metal Ions ◽  
Wide Range

<div> <p>As natural aqueous solutions are far from being pure water, being rich in ions, the properties of solvated ions are of relevance for a wide range of systems, including biological and geochemical environments. We conducted ab initio and classical MD simulations of the alkaline earth metal ions Mg<sup>2+</sup> and Ca<sup>2+</sup> and of the alkali metal ions Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup> and Cs<sup>+</sup> in pure water and electrolyte solutions containing the counterions Cl<sup>–</sup> and SO<sub>4</sub><sup>2–</sup>. Through a detailed analysis of these simulations, this study reports on the effect of solution chemistry (composition and concentration of the solution) to the ion–water structural properties and interaction strength, and to the dynamics, hydrogen bond network, and low-frequency dynamics of the ionic solvation shell. Except for the ion–water radial distribution function, which is weakly dependent on the counter-ions and concentrations, we found that all other properties can be significantly influenced by the chemical characteristics of the solution. Calculation of the velocity autocorrelation function of magnesium ions, for example, shows that chlorine ions located in the second coordination shell of Mg<sup>2+</sup> weaken the Mg(H<sub>2</sub>O)<sub>6</sub><sup>2+</sup> hydration ‘cage’ of the cation. The result reported in this study suggest that ionic solvation shell can be significantly influenced by the interactions between other ions present in solution ions, especially those of opposite charge. In more general terms, the chemical characteristics of the solution, including the balance between ion-solvent and ion-ion interactions, could result in significant differences in behavior and function of the ionic solvation shell.</p> </div>

Roles of solution chemistry and reagent–reagent interaction on carboxymethylcellulose adsorption onto graphite and implications on its floatability

2021 ◽  
Vol 167 ◽  
pp. 106873
Author(s):  
Stephen Kayombo Solongo ◽  
Allan Gomez-Flores ◽  
Sadia Ilyas ◽  
Hyunjung Kim
Keyword(s):  
Solution Chemistry

scholarly journals The exploration of the crystal nucleation parameters and physico-chemical analysis of a single crystal: 2-amino-4,6-dimethoxypyrimidinium hydrogen (2R,3R)-tartrate 2-amino-4,6-dimethoxypyrimidine

RSC Advances ◽  
2021 ◽  
Vol 11 (26) ◽  
pp. 15710-15721
Author(s):  
Paavai Era ◽  
RO. MU. Jauhar ◽  
V. Viswanathan ◽  
M. Madhangi ◽  
G. Vinitha ◽  
...  
Keyword(s):  
Chemical Analysis ◽  
Single Crystal ◽  
Chemical Properties ◽  
Crystal Nucleation ◽  
Nucleation Parameters ◽  
Physico Chemical

This paper discusses the structural orientations and the physico-chemical properties of a single crystal of 2-amino-4,6-dimethoxypyrimidinium hydrogen (2R,3R)-tartrate 2-amino-4,6-dimethoxypyrimidine (2ADT).

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