caa a22 4500 605511888 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2599-z doi (NATIONALLICENCE)springer-10.1007/s00894-015-2599-z On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation [Elektronische Daten] [Maciej Przybyłek, Piotr Cysewski, Maciej Pawelec, Dorota Ziółkowska, Mirosław Kobierski] In this paper droplet evaporative crystallization of salicylic acid (SA) and acetylsalicylic acid (ASA) crystals on different surfaces, such as glass, polyvinyl alcohol (PVA), and paraffin was studied. The obtained crystals were analyzed using powder X-ray diffraction (PXRD) technique. In order to better understand the effect of the surface on evaporative crystallization, crystals deposited on glass were scraped off. Moreover, evaporative crystallization of a large volume of solution was performed. As we found, paraffin which is non-polar surface promotes formation of crystals morphologically similar to those obtained via bulk evaporative crystallization. On the other hand, when crystallization is carried out on the polar surfaces (glass and PVA), there is a significant orientation effect. This phenomenon is manifested by the reduction of the number of peaks in PXRD spectrum recorded for deposited on the surface crystals. Noteworthy, reduction of PXRD signals is not observed for powder samples obtained after scraping crystals off the glass. In order to explain the mechanism of carboxylic crystals growth on the polar surfaces, quantum-chemical computations were performed. It has been found that crystal faces of the strongest orientation effect can be characterized by the highest surface densities of intermolecular interactions energy (IIE). In case of SA and ASA crystals formed on the polar surfaces the most dominant faces are characterized by the highest adhesive and cohesive properties. This suggests that the selection rules of the orientation effect comes directly from surface IIE densities. The Author(s), 2015 Acetylsalicylic acid nationallicence Crystal morphology nationallicence Droplet evaporative crystallization nationallicence Intermolecular interactions nationallicence Powder x-ray diffraction nationallicence Salicylic acid nationallicence Przybyłek Maciej Department of Physical Chemistry, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950, Bydgoszcz, Poland aut Cysewski Piotr Department of Physical Chemistry, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950, Bydgoszcz, Poland aut Pawelec Maciej Department of Physical Chemistry, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950, Bydgoszcz, Poland aut Ziółkowska Dorota University of Technology and Life Sciences in Bydgoszcz, Faculty of Chemical Technology and Engineering, Seminaryjna 3, 85-326, Bydgoszcz, Poland aut Kobierski Mirosław Department of Soil Science and Soil Protection, University of Technology And Life Sciences in Bydgoszcz, Faculty of Agriculture and Biotechnology, Bernardyńska 6, 85-029, Bydgoszcz, Poland aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-12 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2599-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2599-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Przybyłek Maciej Department of Physical Chemistry, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950, Bydgoszcz, Poland aut NATIONALLICENCE 700 1- Cysewski Piotr Department of Physical Chemistry, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950, Bydgoszcz, Poland aut NATIONALLICENCE 700 1- Pawelec Maciej Department of Physical Chemistry, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950, Bydgoszcz, Poland aut NATIONALLICENCE 700 1- Ziółkowska Dorota University of Technology and Life Sciences in Bydgoszcz, Faculty of Chemical Technology and Engineering, Seminaryjna 3, 85-326, Bydgoszcz, Poland aut NATIONALLICENCE 700 1- Kobierski Mirosław Department of Soil Science and Soil Protection, University of Technology And Life Sciences in Bydgoszcz, Faculty of Agriculture and Biotechnology, Bernardyńska 6, 85-029, Bydgoszcz, Poland aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-12 1610-2940 21:3<1 2015 21 894