Monte Carlo Simulations for the Analysis of Non-linear Parameter Confidence Intervals in Optimal Experimental Design.

Especially in biomanufacturing, methods to design optimal experiments are a valuable technique to fully exploit the potential of the emerging technical possibilities that are driving experimental miniaturization and parallelization. The general objective is to reduce the experimental effort while maximizing the information content of an experiment, speeding up knowledge gain in R&D. The approach of model-based design of experiments (known as MBDoE) utilizes the information of an underlying mathematical model describing the system of interest.

Stretching and breaking of a molecular junction.

Density functional theory (DFT) calculations based on band structure are used to investigate the electromechanical properties of a molecular junction consisting of a dithiolbenzene molecule sandwiched between two gold slabs. This represents a prototypical system for the field of molecular electronics; such a system has previously been studied in break-junction measurements and electron-transport calculations. The stretching and breaking behavior of the junction is analyzed for different geometric conformations, and it is found that the breakage occurs through dissociation of one of the sulfur-gold bonds with a maximum force of 1.