Matches in SemOpenAlex for { <https://semopenalex.org/work/W2979390082> ?p ?o ?g. }
- W2979390082 endingPage "6934" @default.
- W2979390082 startingPage "6925" @default.
- W2979390082 abstract "Polymorphism can have a significant impact on important physical and chemical properties of pharmaceutical products. Empirical screening of polymorphs by using different solvent systems is often labor intensive and time-consuming and is not guaranteed to find the most favorable polymorph for the given application. On the other hand, molecular modeling is a useful tool to study how solvents affect polymorphism, as it provides molecular-level information on the factors governing nucleation, but a number of challenges still remain due to the time scales involved. In the present study we have used a combined modeling and experimental approach to study the nucleation of sulfamerazine in different solvents. Using the string method in collective variables with predefined order parameters, we obtained the nucleation energy barrier of two polymorphs of sulfamerazine in three solvents: acetonitrile, methanol, and water. The energy barrier obtained for form I is lower in all of these solvents than that of form II, which is consistent with our experimental PXRD results. This is a direct observation consistent with the Ostwald rule of stages and the Stranski/Totomanow conjecture. We also carried out crystallization induction time measurements and found that our model correctly ranks the nucleation rates in the solvents studied. Our approach provides a route for computational screening of solvents for crystallization of pharmaceutical compounds." @default.
- W2979390082 created "2019-10-18" @default.
- W2979390082 creator A5033265749 @default.
- W2979390082 creator A5064519981 @default.
- W2979390082 creator A5068420628 @default.
- W2979390082 creator A5078839387 @default.
- W2979390082 creator A5090389147 @default.
- W2979390082 date "2019-10-09" @default.
- W2979390082 modified "2023-10-01" @default.
- W2979390082 title "Understanding Polymorph Selection of Sulfamerazine in Solution" @default.
- W2979390082 cites W1192944040 @default.
- W2979390082 cites W1453439700 @default.
- W2979390082 cites W1520886151 @default.
- W2979390082 cites W1580142972 @default.
- W2979390082 cites W1808764724 @default.
- W2979390082 cites W1832204124 @default.
- W2979390082 cites W1865996651 @default.
- W2979390082 cites W1963847586 @default.
- W2979390082 cites W1968498353 @default.
- W2979390082 cites W1972297941 @default.
- W2979390082 cites W1972531858 @default.
- W2979390082 cites W1972547330 @default.
- W2979390082 cites W1980292873 @default.
- W2979390082 cites W1983131269 @default.
- W2979390082 cites W1987854547 @default.
- W2979390082 cites W1997001544 @default.
- W2979390082 cites W1997772366 @default.
- W2979390082 cites W1998158055 @default.
- W2979390082 cites W2005708599 @default.
- W2979390082 cites W2006664057 @default.
- W2979390082 cites W2006799758 @default.
- W2979390082 cites W2011242225 @default.
- W2979390082 cites W2014530204 @default.
- W2979390082 cites W2017409202 @default.
- W2979390082 cites W2019465613 @default.
- W2979390082 cites W2020109314 @default.
- W2979390082 cites W2032279297 @default.
- W2979390082 cites W2032842297 @default.
- W2979390082 cites W2036641789 @default.
- W2979390082 cites W2037871466 @default.
- W2979390082 cites W2039442233 @default.
- W2979390082 cites W2044082148 @default.
- W2979390082 cites W2049738344 @default.
- W2979390082 cites W2055759298 @default.
- W2979390082 cites W2057077670 @default.
- W2979390082 cites W2060433756 @default.
- W2979390082 cites W2062780232 @default.
- W2979390082 cites W2068021432 @default.
- W2979390082 cites W2070753604 @default.
- W2979390082 cites W2072332938 @default.
- W2979390082 cites W2078864431 @default.
- W2979390082 cites W2083915817 @default.
- W2979390082 cites W2086999377 @default.
- W2979390082 cites W2093152958 @default.
- W2979390082 cites W2099490136 @default.
- W2979390082 cites W2102060985 @default.
- W2979390082 cites W2111917512 @default.
- W2979390082 cites W2112854864 @default.
- W2979390082 cites W2122719185 @default.
- W2979390082 cites W2125461912 @default.
- W2979390082 cites W2139062161 @default.
- W2979390082 cites W2139418150 @default.
- W2979390082 cites W2140583879 @default.
- W2979390082 cites W2142318989 @default.
- W2979390082 cites W2145025659 @default.
- W2979390082 cites W2150981663 @default.
- W2979390082 cites W2161991565 @default.
- W2979390082 cites W2171250148 @default.
- W2979390082 cites W2171946198 @default.
- W2979390082 cites W2226140728 @default.
- W2979390082 cites W2314724609 @default.
- W2979390082 cites W2317003602 @default.
- W2979390082 cites W2328339149 @default.
- W2979390082 cites W2333565023 @default.
- W2979390082 cites W2335008577 @default.
- W2979390082 cites W2430274953 @default.
- W2979390082 cites W2508978281 @default.
- W2979390082 cites W2509773467 @default.
- W2979390082 cites W2516161252 @default.
- W2979390082 cites W2531492665 @default.
- W2979390082 cites W2610701449 @default.
- W2979390082 cites W2616340585 @default.
- W2979390082 cites W2768974198 @default.
- W2979390082 cites W2776498802 @default.
- W2979390082 cites W2784099718 @default.
- W2979390082 cites W2808657117 @default.
- W2979390082 cites W2811007390 @default.
- W2979390082 cites W2889267443 @default.
- W2979390082 cites W2896030045 @default.
- W2979390082 cites W2897444117 @default.
- W2979390082 cites W2905469830 @default.
- W2979390082 cites W3098725432 @default.
- W2979390082 cites W3099706742 @default.
- W2979390082 cites W3101375420 @default.
- W2979390082 cites W3101380325 @default.
- W2979390082 cites W3102818376 @default.
- W2979390082 cites W3104806114 @default.
- W2979390082 cites W3122702518 @default.