Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.

Structuring technological information for technology roadmapping: Data mining approach

Most research on technology roadmapping has focused on its practical applications and the development of methods to enhance its operational process. Thus, despite a demand for well-supported, systematic information, little attention has been paid to how/which information can be utilised in technology roadmapping. Therefore, this paper aims at proposing a methodology to structure technological information in order to facilitate the process. To this end, eight methods are suggested to provide useful information for technology roadmapping: summary, information extraction, clustering, mapping, navigation, linking, indicators and comparison. This research identifies the characteristics of significant data that can potentially be used in roadmapping, and presents an approach to extracting important information from such raw data through various data mining techniques including text mining, multi-dimensional scaling and K-means clustering. In addition, this paper explains how this approach can be applied in each step of roadmapping. The proposed approach is applied to develop a roadmap of radio-frequency identification (RFID) technology to illustrate the process practically. © 2013 © 2013 Taylor & Francis.

A highly conductive and transparent solution processed AZO/MWCNT nanocomposite

A solution processed aluminum-doped zinc oxide (AZO)/multi-walled carbon nanotube (MWCNT) nanocomposite thin film has been developed offering simultaneously high optical transparency and low electrical resistivity, with a conductivity figure of merit (σDC/σopt) of ~75-better than PEDOT:PSS and many graphene derivatives. The reduction in sheet resistance of thin films of pristine MWCNTs is attributed to an increase in the conduction pathways within the sol-gel derived AZO matrix and reduced inter-MWCNT contact resistance. Films have been extensively characterized by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), transmission electron microscopy (TEM), X-ray diffractometry (XRD), photoluminescence (PL), and ultraviolet-visible (UV-vis) spectroscopy. © 2013 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

Centrifuge coating for low-waste solution processing of transparent nanostructured electrodes

Centrifuge coating was implemented to fabricate nanostructured conductive layers through solution processing at room temperature. This coating procedure allows fast evaporation, thereby fixing the nanomaterials in their dispersed state onto a substrate by the centrifuge action. Material wastes were minimized by mitigating the effects of particle reaggregation. Using this method, we fabricate single-wall nanotube coatings on different substrates such as polyethylene terephthalate, polydimethylsiloxane, and an acrylic elastomer with no prior surface modification of the substrate. The effects of the choice of solvents on the morphology and subsequent performance of the coating network are studied. © 2002-2012 IEEE.