8. Pressure-induced polymorphic transformations in AIBVII compounds

2013 ◽  
pp. 204-227
Keyword(s):  
Polymorphic Transformations

Identification of novel adefovir dipivoxil-saccharin cocrystal polymorphs and their thermodynamic polymorphic transformations

2019 ◽  
Vol 566 ◽  
pp. 361-370 ◽  
Author(s):  
Kun Ma ◽  
Ningning Wang ◽  
Linfeng Cheng ◽  
Yuanfeng Wei ◽  
Jianjun Zhang ◽  
...  
Keyword(s):  
Adefovir Dipivoxil ◽  
Polymorphic Transformations

Effect of Cooling and Heating Rates on Polymorphic Transformations and Gelation of Tripalmitin Solid Lipid Nanoparticle (SLN) Suspensions

2008 ◽  
Vol 3 (2) ◽  
pp. 155-162 ◽  
Author(s):  
Tarek S. Awad ◽  
Thrandur Helgason ◽  
Kristberg Kristbergsson ◽  
Eric A. Decker ◽  
Jochen Weiss ◽  
...  
Keyword(s):  
Solid Lipid Nanoparticle ◽  
Heating Rates ◽  
Polymorphic Transformations ◽  
Solid Lipid ◽  
Lipid Nanoparticle

scholarly journals Bacterial flagellar bundling and unbundling via polymorphic transformations

2018 ◽  
Vol 98 (5) ◽  
Author(s):  
Wanho Lee ◽  
Yongsam Kim ◽  
Boyce E. Griffith ◽  
Sookkyung Lim
Keyword(s):  
Polymorphic Transformations

scholarly journals Systematic Finite-Temperature Reduction of Crystal Energy Landscapes.

2020 ◽  
Author(s):  
Nicholas Francia ◽  
Louise S. Price ◽  
Jonas Nyman ◽  
Sarah (Sally) Price ◽  
Matteo Salvalaglio
Keyword(s):  
Molecular Dynamics ◽  
Finite Temperature ◽  
Structure Prediction ◽  
Lattice Energy ◽  
Biased Sampling ◽  
Energy Landscapes ◽  
Polymorphic Transformations ◽  
Temperature And Pressure ◽  
Dynamics Simulations ◽  
The Impact

<p>Crystal structure prediction methods are prone to overestimate the number of potential polymorphs of organic molecules. In this work, we aim to reduce the overprediction by systematically applying molecular dynamics simulations and biased sampling methods to cluster subsets of structures that can easily interconvert at finite temperature and pressure. Following this approach, we rationally reduce the number of predicted putative polymorphs in CSP-generated crystal energy landscapes. This uses an unsupervised clustering approach to analyze independent finite-temperature molecular dynamics trajectories and hence identify a representative structure of each cluster of distinct lattice energy minima that are effectively equivalent at finite temperature and pressure. Biased simulations are used to reduce the impact of limited sampling time and to estimate the work associated with polymorphic transformations. We demonstrate the proposed systematic approach by studying the polymorphs of urea and succinic acid, reducing an initial set of over 100 energetically plausible CSP structures to 12 and 27 respectively, including the experimentally known polymorphs. The simulations also indicate the types of disorder and stacking errors that may occur in real structures.<br></p>

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