Development of accurate force fields for a Pareto screening of high-performance metal-organic frameworks

Jelle
Wieme

Puzzelen met moleculaire bouwblokken: het ontwerp van nieuwe materialen met de computer



“I have not failed. I’ve just found 10 000 ways that won’t work.”

                                                                                                                         Thomas Edison

Metaal-organische roosters (MOF’s) vormen sedert enkele jaren een nieuwe klasse van materialen.  Ze vertonen interessante eigenschappen die kunnen gebruikt worden in verscheidene toepassingen zoals katalysatoren in chemische processen. Deze materialen worden gevormd door verschillende moleculaire bouwstenen met elkaar te combineren. Dit kan echter op bijna een oneindig aantal manieren. Computersimulaties kunnen het onderzoek naar de beste materialen in de goede richting duwen.

Iedere dag zijn wetenschappers op zoek naar nieuwe en betere materialen voor praktische toepassingen. Decennialang werd dit gedaan door het beproefde concept van trial-and-error. Nieuwe materialen werden uitgeprobeerd om te beoordelen of ze voldoen aan alle productvereisten. Deze aanpak gaf aanleiding tot enkele bekende succesverhalen zoals het ontwerp van de gloeilamp. Na ettelijke mislukte pogingen om een geschikte gloeidraad te vinden, vond Thomas Edison het juiste materiaal. Deze manier van werken is echter tijdrovend en duur, en in het huidige economische klimaat niet wenselijk. De oplossing is het selecteren van een materiaal na het uitrekenen van zijn eigenschappen op de computer.

Een klasse van materialen waar deze computationele aanpak zich uitstekend toe leent zijn de metaal-organische roosters (MOF’s). Omstreeks de eeuwwisseling werden deze nanoporeuze kristallijne materialen voor het eerst gesynthetiseerd. Het ontwerpen van MOF’s wordt gezien als één van de grootste successen van de nanotechnologie omwille van hun exceptionele eigenschappen. Neem nu het volgende voorbeeld: het inwendig oppervlak van slechts één gram van sommige MOF's kan tot veertig tennisvelden groot zijn. Bovendien vertonen andere MOF’s een structurele flexibiliteit die aanleiding geeft tot  ‘ademend’ gedrag (zie onderstaande figuur) onder invloed van bijvoorbeeld variërende temperatuur, concentratie van CO2 in de omgeving en druk. Deze eigenschappen zorgen ervoor dat MOF’s uitstekende kandidaten zijn voor een brede waaier aan toepassingen zoals katalysatoren in chemische processen en als detectoren op de nanoschaal. 

MOF’s zijn opgebouwd uit twee types van moleculaire bouwblokken: anorganische metaalclusters en organische moleculen. De atypische opbouw van deze materialen is verantwoordelijk voor hun uitzonderlijke eigenschappen. De metaalclusters worden onderling verbonden door de organische moleculen die ook wel organische linkers worden genoemd. Dit alles gebeurt op de nanoschaal en  geeft aanleiding tot een bijna ontelbaar aantal mogelijke MOF’s. Recentelijk werd dit geïllustreerd door een Amerikaanse onderzoeksgroep die op basis van slechts 102 van deze bouwblokken meer dan 130 000 hypothetische MOF’s hebben voorgesteld. Gedurende de afgelopen jaren zijn er duizenden nieuwe MOF’s geproduceerd. De ganse verzameling van hypothetische structuren maken en testen in het labo is niet mogelijk en zelfs voor een computationele aanpak is deze grote hoeveelheid een hele uitdaging.

In het Centrum voor Moleculaire Modellering werd gedurende dit onderzoek een nieuwe methodologie ontwikkeld die toelaat om de verzameling van hypothetische MOF’s op een efficiënte manier te doorzoeken naar waardevolle kandidaten voor verschillende toepassingen. Op basis van kwantummechanische computerberekeningen op de moleculaire bouwstenen wordt een model - een zogenaamd krachtveld - opgesteld voor iedere MOF. Met zo’n krachtveld kan de invloed van bijvoorbeeld temperatuur en druk op het materiaal worden onderzocht en kunnen eigenschappen zoals de sterkte van het materiaal bepaald worden op een accurate wijze via simulaties. Aangezien er slechts een beperkt aantal bouwblokken beschikbaar zijn, biedt deze aanpak een significant voordeel. Gedurende het onderzoek werd deze methodologie verfijnd en ze is nu klaar om toegepast te worden op de verzameling van hypothetische MOF’s.

Het selecteren en ontwerpen van nieuwe materialen voor praktische toepassingen is in het beste geval tijdrovend, maar vaak ook duur en beide zijn economisch niet wenselijk. Metaal-organische roosters, een nieuwe klasse van nanoporeuze kristallijne materialen, hebben exceptionele eigenschappen die potentieel interessant zijn voor een brede waaier aan toepassingen. Met slechts 102 bouwblokken werden recentelijk meer dan 130 000 hypothetische MOF’s voorgesteld. Met de ontwikkelde werkwijze wordt het mogelijk gemaakt om deze grote verzameling van veelbelovende materialen te karakteriseren vanop de computer. Dit alles brengt ons een stapje dichter bij het efficiënt ontwerpen van materialen.

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Universiteit of Hogeschool
Universiteit Gent
Thesis jaar
2015
Promotor(en)
Prof. dr. ir. Veronique Van Speybroeck, Prof. dr. Stefaan Cottenier
Kernwoorden