magistrsko delo
Andrej Grebenc (Author), Igor Plazl (Mentor), Marjan Marinšek (Thesis defence commission member), Jurij Reščič (Thesis defence commission member), Tomaž Urbič (Co-mentor)

Abstract

S simulacijami molekularne dinamike opišemo obnašanje magnetnih nanodelcev v mikrokanalu. Za opis privlačnih sil in navorov uporabimo magnetne interakcije med magnetnimi dipoli. Minimalno razdaljo med nanodelci poskusimo doseči z uporabo Lennard-Jonesovega potenciala. Ta pristop se izkaže kot primeren. Nato poskusimo zadržati nanodelce v celotnem volumnu mikrokanala z uporabo magnetne tuljave. Pri tem pristopu ugotovimo, da imamo majhen pretok skozi mikrokanal. Ker ga želimo povečati, namesto tuljave uporabimo elektromagnet in drugačno usmerjenost magnetnega polja. S tem nam uspe zadržati nanodelce ob steni. Za nastale strukture ob steni izračunamo poroznost. V naslednjem koraku uporabimo simulacije fluidne mehanike. Naredimo jih na osnovi mrežne Boltzmannove metode. Algoritme spišemo v programskem jeziku C++, zato delovanje algoritmov preverimo na problemih, za katere poznamo analitično rešitev. Vpliv strukture iz nanodelcev v simulacijo vključimo z uporabo prej izračunane poroznosti. To se izkaže za dober pristop. Hitrost biotransformacije opišemo z uporabo Michaelis-Mentenove kinetike. Tako narejena simulacija nam poda smiselni rezultat. Poraba substrata se ujema z oceno, ki smo jo naredili z uporabo karakterističnih časov.

Keywords

modeliranje;simulacije;biotransformacije;imobilizacija encimov;mrežna Boltzmannova metoda;obnašanje magnetnih nanodelcev;programska oprema LAMMPS;magistrska dela;

Data

Language: Slovenian
Year of publishing:
Typology: 2.09 - Master's Thesis
Organization: UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher: [A. Grebenc]
UDC: 66.02:544.272(043.2)
COBISS: 102151683 Link will open in a new window
Views: 122
Downloads: 31
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Other data

Secondary language: English
Secondary title: Modeling of enzyme catalyzed biotransformation with immobilized enzymes on magneric nanoparticles in a microreactor system
Secondary abstract: We use simulations of molecular dynamics to describe behavior of magnetic nanoparticles in a microchannel. Magnetic interactions between magnetic dipoles are used to describe attractive forces and torques. We try to achieve the minimum distance between nanoparticles using the Lennard-Jones potential. This approach proves to be appropriate. Then we try to retain nanoparticles in the entire volume of the microchannel using a magnetic coil. We find this approach problematic because of small flow through the microchannel. We use an electromagnet and a different direction of the magnetic field in an attempt to increase it. We successfully retain nanoparticles close to the wall. Then we calculate porosity for the formed structure. In the next step we use fluid mechanics simulations. We base them on the lattice Boltzmann method. Algorithms are written in the C ++ programming language. We have to check the accuracy of algorithms on problems with an analytical solution. The influence of nanoparticle structure is included in the simulation using previously calculated porosity. This turns out to be a good approach. The rate of biotransformation is described using Michaelis-Menten kinetics. The simulation gives us a result that makes sense. Calculated substrate conversion is in agreement with the estimate we made using characteristic times.
Secondary keywords: modeling;simulations;lattice Boltzmann method;behaviour of magnetic nanoparticles;LAMMPS;Molekularna dinamika;Dinamika tekočin;Univerzitetna in visokošolska dela;
Type (COBISS): Master's thesis/paper
Study programme: 1000376
Thesis comment: Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo, smer Kemijsko inženirstvo
Pages: XVII, 69 str.
ID: 14825823