Faculty of Chemical Engineering and Technology, Department of Physics

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Main research field

Physics

Specific research areas

Micro- and Nanotechnology related to physical and exact sciences, Solid state physics, Mathematical modelling

Techniques/methods

Raman spectroscopy, infrared spectroscopy, molecular modelling and molecular vibrations

Technology keywords

  • Composite materials
  • Plastics, Polymers
  • Mathematical modelling
  • Micro- and Nanotechnology related to physical and exact sciences
  • Detection and Analysis methods
  • Chemical material testing

Services offered

  • Teaching and Training
  • Diagnostics
  • Quality control

Market sectors

  • Alternative Energy
  • Commodity Chemicals
  • Specialty Chemicals
  • Industrial Engineering
  • Support Services
  • Pharmaceuticals & Biotechnology
  • Gas, Water & Multiutilities

Short summary (English)

In our research we determine the structure and dynamics of multifunctional polymer materials by combining experimental and theoretical approach. Experimental basis consists of vibrational spectroscopies, Raman and infrared. These methods are important for the analysis of polymer nano composites, because they provide information on a molecular level. Vibrational spectra are analyzed by vibrational dynamics calculation of free macro molecule and its subunits. Valence force field, potential energy scans, various molecular geometry conformations, vibrational frequencies, infrared vibrational band intensities as well as Raman activities are calculated by DFT (Density Functional Theory) method using B3LYP functional and 6-31 G(d,p) basis functions set. This method turned out to be successful in the analysis of organosilical compounds. The calculation enable us to make a reliable assignment of characteristic bands of particular atomic groups and the characterization of interactions in the nano particle—polymer interface . As the materials' physical properties are changing under the influence of external parameters (temperature, pressure, stress, aging, additives proportion, etc.), the recognition of characteristic bands as well as monitoring of the changes in the vibrational spectra enable us to understand the observed behavior of complex composite and nano composite materials on the molecular level. Special attention is payed to the research of low-frequency part of the vibrational spectrum, which could provide the information about partial ordering of these complex systems (Bose band). By measuring the dicroic ratio from the polarized infrared spectra, the orientation of particular segments in thin polymer films, undergoing uni axial stress, can be determined.

Short summary (Croatian)

U našim istraživanjima određuje se struktura i dinamika multifunkcionalnih polimernih materijala kombiniranjem eksperimentalnog i teorijskog pristupa. Eksperimentalnu osnovu čine vibracijske spektroskopije, ramanova i infracrvena. Te su metode važne za analizu polimernih nanokompozita jer se pomoću njih dobivaju informacije na molekularnoj razini. Vibracijski spektri analiziraju se računanjem dinamike slobodne makromolekule i njenih podjedinica. Valentno polje, plohe potencijalne energije, geometriju različitih konformacija molekula, vibracijske frekvencije, intenzitete infracrvenih vibracijskih vrpci kao i ramanske aktivnosti računaju se DFT (Density functional theory) metodom, korištenjem B3LYP funkcionala i 6-31G( d,p) baznim skupom funkcija. Ta se metoda pokazala uspješnom u analizi organosilicijskih spojeva. Račun nam omogućuje pouzdanu asignaciju karakterističnih vrpci pojedinih atomskih grupa i karakterizaciju interakcija u međupovršini nanočestica-polimer. Budući da se fizikalna svojstva materijala mijenjaju pod utjecajem vanjskih parametara ( temperature, tlaka, naprezanja, starenja, udjela aditiva), poznavanje karakterističnih vrpci i praćenje njihovih promjena u vibracijskim spektrima omogućuje nam razumijevanje opaženog ponašanja kompleksnih kompozitnih i nanokompozitnih materijala na molekulskoj razini. Posebna se pažnja usmjerava i na istraživanje niskofrekventnog dijela vibracijskog spektra iz kojeg se mogu dobiti informacije o djelomičnom uređenju takvih složenih sustava (Boseova vrpca). Mjerenjem dikroičnog omjera iz polariziranih infracrvenih spektara, određuje se orjentacija pojedinih segmenata u tankim polimernim filmovima podvrgnutim jednoosnom naprezanju.

Last update: 31.10.2014. 10:44:30

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