Metal-organic frameworks (MOFs) are porous crystalline structures constructured via self-assembly of molecular building blocks.
Different frameworks with varying pore size, shape and topology can be achieved by varying building block chemistry.
Here a simplified cubic MOF structure is shown.
As seen below a Zinc metal node with varying organic linker molecules can be used to construct MOFs with different pore size.
.title[Hypothetical Interpenetrated Metal-Organic Frameworks]
Here, entangled metal-organic framework (MOF) pairs (depicted in blue and red) are shown.
These are hypothetical structures discovered as a result of my recent work.
In this work I searched for pairs of MOFs which can entangle each other without causing atomic collisions.
Out of the ~18 million pairs I have tried I identified 19 hetero-interpenetrating MOF pairs.
This illustrates the rarity of these entangled structures.
Self-assembly is a very important process for molecular construction.
Geometric molecular structures are formed via self-assembly of molecular building blocks.
By decomposing supramolecular structures we can create a library of building blocks.
Using this library we can rationally design hypothetical molecular structures.
One family of supramolecular structures are molecular nanocages with varying diameter from 1 to 10 nm.
Designing cages with desired sizes can be useful for various applications such as drug delivery.
The cage can be designed to hold a drug molecule and deconstruct in desired chemical environment to release the drug.
.title[Nanocar on Gold Surface]
Nanocars are car-like molecular structures.
These molecules are used to understand how to control molecular diffusion on surfaces.
In 2011 Feringa and co-workers even synthesized a nanocar with four molecular motors as wheels and achieved directional motion.
In May 2017 world's first ever Nanocar race took place in France.
Six teams raced their molecular cars on a 100 nanometer gold track by "pushing" the molecules using a scanning tunnelling microscope tip.
How do we design the fastest nanocars? Right now, chemists use their intuition to come up with a molecular structure and spend days in the laboratory to synthesize this molecule.
What if it's not good enough? They go back to the drawing board and repeat the whole process. Perhaps a better way to design nanocars is to make use of computational molecular simulations.
I have developed a nanocar builder software which can be used to design molecules by connecting "chassis" and "wheel" molecular components.
Then using Molecular Dynamics simulations we can predict how fast this nanocar can move.
If we are willing we can even design thousands of nanocars and test their performance automatically to help chemists find the fastest nanocar from the comfort of our desk without even entering a laboratory!
.title[Rotaxane based artificial muscle prototype]
This is an artificial muscle prototype I made for Molecular Manufacturing (IE 2013) class at University of Pittsburgh.
The idea is to make use of bistable daisy chain rotaxanes
to build artificial muscle fibers that can seitch between extended and contracted states.
First rotaxane molecules are polymerized both vertically and horizontally to increase the total force.
Then these tube shaped polymers are bundled together further increase strength.
Further work is necessary to design an actuation system for the fibers.
class: center, middle
Molecular motors are biological molecular machines that are the essential agents of movement in living organisms.
Here is an artificial molecular designed by Ben Feringa.
The motor has four switchable states to successively complete a full rotation.
This particular motor can be rotated with light.
class: center, middle