Quantum transport in a single molecular junction

The craze for faster and smaller electronic devices has never gone down and this has always kept researchers on their toes. Following Moore’s law, which states that the number of transistors in a single chip will double in every 18 months, today “30 million transistors can fit into the head of a 1.5 mm diameter pin”. But this miniaturization cannot continue indefinitely due to the ‘quantum leakage’ limit in the thickness of the insulating layer between the gate electrode and the current carrying channel. To bypass this limitation, scientists came up with the idea of using vastly available organic molecules as components in an electronic device. One of the primary challenges in this field was the ability to perform conductance measurements across single molecular junctions. Once that was achieved the focus shifted to a deeper understanding of the underlying physics behind the electron transport across these molecular scale devices. Our initial theoretical approach is based on the conventional Non-Equilibrium Green Function(NEGF) formulation, but the self-energy of the leads is modified to include a weighting factor that ensures negligible current in the absence of a molecular pathway as observed in a Mechanically Controlled Break Junction (MCBJ) experiment. The formulation is then made parameter free by a more careful estimation of the self-energy of the leads. The calculated conductance turns out to be atleast an order more than the experimental values which is probably due to a strong chemical bond at the metal-molecule junction unlike in the experiments. The focus is then shifted to a comparative study of charge transport in molecular wires of different lengths within the same formalism. The molecular wires, composed of a series of organic molecules, are sanwiched between two gold electrodes to make a two terminal device. The length of the wire is increased by sequentially increasing the number of molecules in the wire from 1 to 3. In the low bias regime all the molecular devices are found to exhibit Ohmic behavior. However, the magnitude of conductance decreases exponentially with increase in length of the wire. In the next study, the relative contribution of the ‘in-phase’ and the ‘out-of-phase’ components of the total electronic current under the influence of an external bias is estimated for the wires of three different lengths. In the low bias regime, the ‘out-of-phase’ contribution to the total current is minimal and the ‘in-phase’ elastic tunneling of the electrons is responsible for the net electronic current. This is true irrespective of the length of the molecular spacer. In this regime, the current-voltage characteristics follow Ohm’s law and the conductance of the wires is found to decrease exponentially with increase in length which is in agreement with experimental results. However, after a certain ‘off-set’ voltage, the current increases non-linearly with bias and the ‘out-of-phase’ tunneling of electrons reduces the net current substantially. Subsequently, the interaction of conduction electrons with the vibrational modes as a function of external bias in the three different oligomers is studied since they are one of the main sources of phase-breaking scattering. The number of vibrational modes that couple strongly with the frontier molecular orbitals are found to increase with length of the spacer and the external field. This is consistent with the existence of lowest ‘off-set’ voltage for the longest wire under study.

EVALUATION OF POTENTIAL TRANSLOAD FACILITY LOCATIONS IN THE UPPER PENINSULA (UP) OF MICHIGAN

Shippers want to improve their transportation efficiency and rail transportation has the potential to provide an economical alternative to trucking, but it also has potential drawbacks. The pressure to optimize transportation supply chain logistics has resulted in growing interest in multimodal alternatives, such as a combination of truck and rail transportation, but the comparison of multimodal and modal alternatives can be complicated. Shippers in Michigan’s Upper Peninsula (UP) face similar challenges. Adding to the challenge is the distance from major markets and the absence of available facilities for transloading activities. This study reviewed three potential locations for a transload facility (Nestoria, Ishpeming, and Amasa) where truck shipments could be transferred to rail and vice versa. These locations were evaluated on the basis of transportation costs for shippers when compared to the use of single mode transportation by truck to Wisconsin, Chicago, Minneapolis, and Sault Ste. Marie. In addition to shipping costs, the study also evaluated the potential impact of future carbon emission penalties on the shipping cost and the effects of changing fuel prices on shipping cost. The study used data obtained from TRANSEARCH database (2009) and found that although there were slight differences between percent savings for the three locations, any of them could provide potential benefits for movements to Chicago and Minneapolis, as long as final destination could be accessed by rail for delivery. Short haul movements of less than 200 miles (Wisconsin and Sault Ste. Marie) were not cost effective for multimodal transport. The study also found that for every dollar increase in fuel price, cost savings from multimodal option increased by three to five percent, but the inclusion of emission costs would only add one to two percent additional savings. Under a specific case study that addressed shipments by Northern Hardwoods, the most distant locations in Wisconsin would also provide cost savings, partially due to the possibility of using Michigan trucks with higher carrying capacity for the initial movement from the facility to transload location. In addition, Minneapolis movements were found to provide savings for Northern Hardwoods, even without final rail access.