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Home / Seminar & Event /Past Seminars / (323) Crystal structure prediction for solvated structures
(323) Crystal structure prediction for solvated structures
Seminar: (323) Crystal structure prediction for solvated structures
Speaker: Dr David McMahon, University of Southampton
Time: 2018-09-26 15:30 to 2018-09-26 16:30
Venue:
Organizer:

Health Science Platform


Venue: Room No. 3, Conference Building


Abstract: 

    Typically organic molecules pack in dense crystal structures; avoiding void formation. In the presence of solvent however, the emergence of less energetically favorable porous crystal structures can be observed at lattice energies well above the global minimum on the crystal energy landscape (with lattice energy differences of over 130 kJ /mol possible). [1] These porous crystal structures display differences in the physical properties which can be important in applications where we need to tune the physical properties (e.g. bioavailability, gas storage capacity, gas separation etc.).

    Understanding the appearance of porous forms is a key challenge in crystal engineering. The fact that the solvent is usually highly disordered, in conjunction with the large lattice energy differences makes their prediction by application of standard crystal structure prediction methods a challenge. Here, we present techniques to understand the energy re-ranking that occurs in the crystal energy landscapes upon inclusion of the solvent contribution to the lattice energy. Additionally, we explore how these techniques can be applied to structures coming from a crystal structure prediction for the computational prediction of novel crystal phases.


(323) Crystal structure prediction for solvated structures
Seminar: (323) Crystal structure prediction for solvated structures
Speaker: Dr David McMahon, University of Southampton
Time: 2018-09-26 15:30 to 2018-09-26 16:30
Venue:
Organizer:

Health Science Platform


Venue: Room No. 3, Conference Building


Abstract: 

    Typically organic molecules pack in dense crystal structures; avoiding void formation. In the presence of solvent however, the emergence of less energetically favorable porous crystal structures can be observed at lattice energies well above the global minimum on the crystal energy landscape (with lattice energy differences of over 130 kJ /mol possible). [1] These porous crystal structures display differences in the physical properties which can be important in applications where we need to tune the physical properties (e.g. bioavailability, gas storage capacity, gas separation etc.).

    Understanding the appearance of porous forms is a key challenge in crystal engineering. The fact that the solvent is usually highly disordered, in conjunction with the large lattice energy differences makes their prediction by application of standard crystal structure prediction methods a challenge. Here, we present techniques to understand the energy re-ranking that occurs in the crystal energy landscapes upon inclusion of the solvent contribution to the lattice energy. Additionally, we explore how these techniques can be applied to structures coming from a crystal structure prediction for the computational prediction of novel crystal phases.