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SUMMARY:IMX Seminar Series - Understanding the mechanisms and predicting t
 he polymorphic outcome of crystallization processes with molecular dynamic
 s simulations
DTSTART:20220502T131500
DTEND:20220502T141500
DTSTAMP:20260531T024915Z
UID:0b2361e9107b2d1a4e875f104c2c426379ec72afa892da97d74f2ce8
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Matteo Salvalaglio\, University College London\, UK\nCon
 trolling and predicting the nucleation and growth of crystalline materials
  is fundamentally and practically relevant in many applications involving 
 organic and inorganic systems alike. For instance\, despite their crucial 
 role in directing material synthesis\, the mechanisms of self-assembly tha
 t initiate crystal precipitation remain elusive\, limiting our ability to 
 predict the polymorphic outcome expected from the manufacturing process of
  technologically important materials such as Active Pharmaceutical Ingredi
 ents (API). \nMolecular dynamics (MD) simulations can resolve the spatial
  and temporal scales associated with the formation of crystalline precurso
 rs and offer insight into the collective processes at the heart of crystal
 lization. \nMD-based methods can be used either as a "virtual microscope"
 \, offering insight into details otherwise inaccessible to experiments\, o
 r as a tool to perform computational experiments to improve our understand
 ing of structural stability and persistence. In this seminar\, I will disc
 uss recent results belonging to these two application areas of molecular s
 imulations in crystallization. \n\nIn the first part of the seminar\, I w
 ill focus on the role of MD simulations in unveiling mechanistic aspects o
 f the crystal precipitation process.\nI will cover recent results on devia
 tions from ideality of NaCl(aq) solutions in contact with the surface of g
 raphite electrodes\, discussing their potential role in the emergence of c
 omplex crystallization pathways associated with the heterogeneous nucleati
 on of NaCl. [1\,2]\n\nIn the second part\, I will discuss the application 
 of MD-based strategies to improve our ability to predict the polymorphic o
 utcome of organic crystallization\, which is essential to limit the risks 
 associated with APIs manufacturing. In this context\, MD simulations are u
 sed as computational experiments to introduce finite-temperature effects i
 n a typical crystal structure prediction workflow applied to molecular sys
 tems of increasing complexity.\nHere I will cover the advantages and curre
 nt limitations of these approaches in rationally reducing the number of pu
 tative polymorphs predicted by traditional crystal-structure prediction me
 thods based on static lattice energy calculations. [3\,4]\n \n[1] Multipl
 e Pathways in NaCl Homogeneous Crystal Nucleation AR Finney\, M Salvalagli
 o\, Finney\, A. and Salvalaglio\, M.\, Faraday Discussions\, 2021.\n[2] 
 Electrochemistry\, Ion Adsorption and Dynamics in the Double Layer: A Stud
 y of NaCl(aq) on Graphite\, AR Finney\, IJ McPherson\, PR Unwin\, M Salval
 aglio\, Chemical Science 2021 (12)\, 11166-11180\, 2021\n[3] Reducing Crys
 tal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynam
 ics Simulations N Francia\, L Price\, M Salvalaglio CrystEngComm 2021 (23)
 \, 5575-5584\, 2021\n[4] Systematic finite-temperature reduction of crysta
 l energy landscapes NF Francia\, LS Price\, J Nyman\, SL Price\, M Salvala
 glio\, Crystal Growth & Design 20 (10)\, 6847-6862\, 2020\nBio: Matteo obt
 ained his PhD in Chemical Engineering from Politecnico di Milano\, in 2011
 . After conducting postdoctoral research at ETH Zurich in a joint position
  between Chemical and Mechanical Engineering Departments\, in 2015 Matteo 
 joined the Chemical Engineering Department at University College London wh
 ere he leads the Molecular Modelling & Engineering group (MME\, https://w
 ww.ucl.ac.uk/molecular-modelling). The research activity of the MME group 
 focuses on understanding nucleation and self-assembly from multicomponent 
 liquid phases\, polymorphic transitions in molecular materials\, and cryst
 al growth using molecular dynamics simulations and enhanced sampling metho
 ds. \n 
LOCATION:https://epfl.zoom.us/j/68532296336?pwd=UXBrN1RBWHVFQjVjSko2NDF3S3
 Awdz09
STATUS:CONFIRMED
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