Materials Modeling, Morphology and Structure Laboratory

• subjectSkills

  Research of the ³MoSt Lab focuses on the experimental and computational investigation of materials, with a bottom-up approach from the atomic/molecular level to the micro-structural and macroscopic levels.

  The experimental techniques are mainly based on X-ray diffraction (WAXD, SAXS, single crystal diffraction). X-rays and other radiations (neutrons, electrons, muons) are used at large scale facilities, for example at the Paul Scherrer Institute in Villigen (CH). Spectroscopic and calorimetric techniques, such as impedance spectroscopy and differential scanning calorimetry, are also employed. These enable investigating the dynamics, morphology and phase transitions of the samples.

  With respect to modelling, a broad range of methods are adopted: ab initio molecular quantum mechanics, quantum crystallography, and molecular dynamics with atomistic and coarse-grained models. Where necessary, these methods can be combined within a multi-scale approach exploiting high performance computing resources.

  These methodologies are used to predict and rationalize the structure and properties of macro- and nano-crystals and their surfaces, or otherwise of amorphous materials and polymers. The focus is on bulk properties (electro-optic, magnetic, mechanical) as well as on surface properties (adsorption and adhesion phenomena).

• subjectResearch activities

  The central endeavor in our laboratory is identifying and detailing key structure-property relationships in molecular or macromolecular materials. In our investigations, we exploit experimental techniques and theoretical modelling, that we jointly adopt to characterize the structure and the properties of crystalline, semicrystalline or amorphous, organic, inorganic, metal-organic and hybrid materials. On the application side, we are interested in organic and metal-organic electronics, spintronics, sustainable energy production and storage, biomaterials for health care, and molecular toxicology.

   

  Below we list the main research themes:

  • Structure and modeling of materials for organic electronics (S. V. Meille, G. Raos, A. Famulari, M. Casalegno)
  • Molecular simulation of polymer interfaces and nanocomposites (S. V. Meille, G. Raos)
  • Polymer crystallography, polymorphism,  mesophases and crystallization (S. V. Meille, G. Raos, M. Casalegno)
  • Quantum chemical simulations of crystalline organic and metallorganic materials (A. Famulari, P. Macchi)
  • Structure and molecular motions in polymer electrolytes and ionic liquids (M. Casalegno, G. Raos)
  • Quantum crystallography (P. Macchi)
  • High pressure crystallography (P. Macchi)
  • Molecular dynamics of proteins adsorption on biomaterials and sustainable coatings using atomistic simulations (G. Raffaini, F. Ganazzoli)
  • Molecular dynamics of cyclodextrins for drug delivery (G. Raffaini, F. Ganazzoli)

• peopleTemporary Research Fellow

  ALBERTO BAGGIOLI

• peoplePhD

  YIDIAN WANG

  SELENE VARLIERO

• linkKeywords

  Antibacterial Surfaces

  Batteries

  Biochemicals

  Biomaterials

  Biomimetic

  Bio-Plastics

  Carbon Capture and Storage

  Carbon Nanomaterials

  Chiral Drugs

  Clays

  Colloids

  Composites

  Crystal Engineering

  Crystallography

  Drug Delivery

  Elastomers

  Electrochemical Processes

  Fluorinated Materials

  Graphene and graphene related materials

  Halogen bond

  Host-Guest Chemistry

  Hydrogels

  Hydrogen bonding

  Intermolecular Interactions

  Iodine

  Ionic Liquids

  Materials for Plastic Electronics and Optoelectronics

  Materials modelling

  Mechanics of Materials

  Molecular dynamics simulations

  Molecular Recognition Simulations

  Multi-Scale Modeling

  Nanomaterials

  Nanomedicine

  Nanoparticles

  Nanotubes

  Photovoltaics

  Polymer Chemistry

  Polymer Crystallization and Morphology

  Polymers

  Protein Adsorption Simulations

  Quantum Chemistry

  Recognition processes

  Rheology

  Smart Polymers

  Soft Matter

  Spintronics

  Statistical Mechanics

  Structural Chemistry

  Structure-property Relationship

  Supramolecular Chemistry

  X-Ray diffraction