Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics
Crystalline urea undergoes polymorphic phase transition induced by high pressure. Form I, which is the most stable form at normal conditions and Form IV, which is the most stable form at 3.10 GPa, not only crystallize in various crystal systems but also differ significantly in the unit cell dimensio...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-03-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/25/7/1584 |
| _version_ | 1797571966208573440 |
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| author | Anna Mazurek Łukasz Szeleszczuk Dariusz Maciej Pisklak |
| author_facet | Anna Mazurek Łukasz Szeleszczuk Dariusz Maciej Pisklak |
| author_sort | Anna Mazurek |
| collection | DOAJ |
| description | Crystalline urea undergoes polymorphic phase transition induced by high pressure. Form I, which is the most stable form at normal conditions and Form IV, which is the most stable form at 3.10 GPa, not only crystallize in various crystal systems but also differ significantly in the unit cell dimensions. The aim of this study was to determine if it is possible to predict polymorphic phase transitions by optimizing Form I at high pressure and Form IV at low pressure. To achieve this aim, a large number of periodic density functional theory (DFT) calculations were performed using CASTEP. After geometry optimization of Form IV at 0 GPa Form I was obtained, performing energy minimization of Form I at high pressure did not result in Form IV. However, employing quantum molecular isothermal–isobaric (NPT) dynamics calculations enabled to accurately predict this high-pressure transformation. This study shows the potential of different approaches in predicting the polymorphic phase transition and points to the key factors that are necessary to achieve the success. |
| first_indexed | 2024-03-10T20:47:59Z |
| format | Article |
| id | doaj.art-8a9e0984e8b04f28ad5e80be73c673b8 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T20:47:59Z |
| publishDate | 2020-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-8a9e0984e8b04f28ad5e80be73c673b82023-11-19T20:10:50ZengMDPI AGMolecules1420-30492020-03-01257158410.3390/molecules25071584Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular DynamicsAnna Mazurek0Łukasz Szeleszczuk1Dariusz Maciej Pisklak2Faculty of Pharmacy, Medical University of Warsaw, Chair and Department of Physical Pharmacy and Bioanalysis, Department of Physical Chemistry, Banacha 1 str., 02-093 Warsaw, PolandFaculty of Pharmacy, Medical University of Warsaw, Chair and Department of Physical Pharmacy and Bioanalysis, Department of Physical Chemistry, Banacha 1 str., 02-093 Warsaw, PolandFaculty of Pharmacy, Medical University of Warsaw, Chair and Department of Physical Pharmacy and Bioanalysis, Department of Physical Chemistry, Banacha 1 str., 02-093 Warsaw, PolandCrystalline urea undergoes polymorphic phase transition induced by high pressure. Form I, which is the most stable form at normal conditions and Form IV, which is the most stable form at 3.10 GPa, not only crystallize in various crystal systems but also differ significantly in the unit cell dimensions. The aim of this study was to determine if it is possible to predict polymorphic phase transitions by optimizing Form I at high pressure and Form IV at low pressure. To achieve this aim, a large number of periodic density functional theory (DFT) calculations were performed using CASTEP. After geometry optimization of Form IV at 0 GPa Form I was obtained, performing energy minimization of Form I at high pressure did not result in Form IV. However, employing quantum molecular isothermal–isobaric (NPT) dynamics calculations enabled to accurately predict this high-pressure transformation. This study shows the potential of different approaches in predicting the polymorphic phase transition and points to the key factors that are necessary to achieve the success.https://www.mdpi.com/1420-3049/25/7/1584CASTEPureaphase transitionquantum molecular dynamicsNPTDFT |
| spellingShingle | Anna Mazurek Łukasz Szeleszczuk Dariusz Maciej Pisklak Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics Molecules CASTEP urea phase transition quantum molecular dynamics NPT DFT |
| title | Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics |
| title_full | Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics |
| title_fullStr | Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics |
| title_full_unstemmed | Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics |
| title_short | Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics |
| title_sort | can we predict the pressure induced phase transition of urea application of quantum molecular dynamics |
| topic | CASTEP urea phase transition quantum molecular dynamics NPT DFT |
| url | https://www.mdpi.com/1420-3049/25/7/1584 |
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