Nanomosis

Autumn InterAction Meeting Program

I summarise below the list of sessions with over 100 top speakers and discussion leaders for the program listing for the upcoming Autumn InterAction Meetings taking place in Philadelphia and Basel. Please add a traceback or link for other like-minded folk to find!

I also provide an electronic brochure for download here for the InnovationWell Autumn Program on Knowledge-based Innovation in Life Science Product Development:
http://barryhardy.blogs.com/theferryman/files/InnovationWell-ProgramAutumn05.PDF

And the equivalent eCheminfo brochure on Drug Discovery:
http://barryhardy.blogs.com/theferryman/files/eCheminfo-ProgramAutumn05.pdf

Note: The poster sessions will be run as electronic poster sessions using tabletop spaces, a wireless network and Internet facilities at the meetings, in addition to virtual access through the website, i.e., the posters will be electronic but the access can be face-to-face or virtual. You can participate in person and virtually in the poster sessions.  We can supply nourishment and refreshments locally; remote participants may have to order out! [We also expect, subject to on-site testing, to have live conference call capabilities for remote participating members to join local discussions.]  Anyone interested in presenting such an "electronic poster" should directly contact us via email at innovationwell at douglasconnect.com

Look forward to seeing you in Philadelphia or Basel!

Barry Hardy
Community of Practice Manager
Douglas Connect
http://douglasconnect.com/
+41 61 851 0170 (office)

InnovationWell & eCheminfo InterAction Meetings
Philadelphia, US, 11-12 October 2005 and Basel, Switzerland, 9-10 November
List of Sessions with Speakers & Schedule (InterAction Autumn Meetings)
http://innovationwell.net/ and http://echeminfo.com/

Registration to attend the meetings or to access virtually is available through the websites or through contacting Nicki Douglas [nicki.douglas at douglasconnect.com]

InnovationWell eCheminfo meeting workshop conference management executive drug safety KM Life Sciences Pharma Drug Discovery Drug Development Healthcare Innovation Informatics cheminformatics Knowledge Management events

…PROGRAM LISTING CONTINUING IN FULL POSTING…..

Electrolytes in Nanopores: Molecular Simulations and Related Applications

Kwong-Yu Chan, Professor in the Department of Chemistry, the University of Hong Kong, presented the following seminar at the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar is available for viewing and discussion through the internanotech Community at http://internanotech.net/

Electrolytes in Nanopores: Molecular Simulations and Related Applications

Before presenting molecular simulations of electrolytes confined in nanopores, an overview and examples will be given for applications and experiments related to transport of electrolytes in nanostructures. The operation of a small room temperature liquid fuel cell will be demonstrated. The modification of the nanopores of Nafion, a solid polymer electrolyte, to change its proton, water and methanol permeability will be reported. Improvement of the membrane performance in a methanol fuel cell is probably due to the change of hydrophobicity of furfuryl alcohol during its polymerization within the nanopores of the membrane. Syntheses of porous carbon electrode materials with long and well-defined mesopores will be presented. The loading of mixed metal nanoparticles into these structures and the electrochemical performance will also be discussed as an example of the applications of nanostructured electrodes.

Equilibrium and non-equilibrium molecular dynamics simulations (EMD & NEMD) are applied to several models of electrolytes, including the extended simple point charge (SPC/E) model for water. Confinement by the nanopore affects the solvation of ions, hydrogen bonding, ion-ion interaction, and the mobility of ions and water. The presence of an external field in NEMD allows the direct observation of a current and net flow of ions. Comparisons of the EMD and NEMD results are made and the validity of the Nernst-Einstein relation is discussed. In addition, the application of an alternating electric field allows investigations of frequency dependent conductivity and relaxation phenomena. In the narrowest channel, severe confinement leads to more ion pairing, less solvation, less hydrogen bonding, and also a capacitor character.



Barry Hardy
Douglas Connect
www.douglasconnect.com
internanotech Community: internanotech.net
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/

InterNanotech 2005: International Conference in Experimental & Computational Nanoscience

Conference Topics: Nanofluidics, nanobiology, nanofabrication, nanoparticles, computational nanoscience, nanomaterials, nanotubes, nanodevices, nanoelectronics, molecular manufacturing, activated carbon and zeolite design, self-assembly, health, safety, environmental and medical applications.

This community project is an international, interdisciplinary community for scientists working in research areas of relevance to nanoscience and nanotechnology.

The activities of the community support the rapid exchange of new research results and discussion in experimental and computational nanoscience. Members can attend regular Virtual Seminar sessions to keep up with research news and results from leading experts in the field.

Oversight, advice and guidance of the scientific program is provided by a Scientific Advisory Board, chaired by Prof. Nick Quirke of Imperial College London.

Web- and phone- based Conference sessions will be held monthly in Spring and Autumn 2005.

Call for Seminars/Papers: Please submit a short summary proposal for a proposed session you would be interested in chairing (ca. 500 words) or for a talk you would wish to present (ca. 300 words) to nanotech [at] douglasconnect.com by 31 October 2004.

All papers will be considered for publication in Molecular Simulation and the forthcoming Journal of Experimental Nanoscience (first issue, January 2006).

Please complete the Sign-Up on the Internanotech Web site at http://nanotech.colayer.net/ to stay informed.

Barry Hardy
Douglas Connect
www.douglasconnect.com

Functional Interfaces and Nanostructures

Terry Turney, Director of CSIRO's Nanotechnology Centre and Science Director for New Materials within its Manufacturing division, will present the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar will be available for viewing and discussion through the internanotech Community at http://nanotech.colayer.net/

Functional Interfaces and Nanostructures

The study, design and control of interfacial phenomena are just as important to the application of nanotechnology for practical outcomes as they are to its scientific understanding. This talk will examine the properties of tailored nanoparticles and their effect on nanocomposite properties.

Nanoparticles of ZnO exhibit a correlation between particle size and photochemical activity, with controlled doping allowing the modification of both photochemical and biological activity. A range of nanocomposites, produced by nanoparticle dispersion into polymers, has found application in UV-resistant composites, nucleating agents for polyolefins, coatings and gas barrier membranes.

Addition of nanoparticles to a polymer can selectively modify chain packing allowing hybrid membranes with increased diffusion coefficients and even selective passage of larger molecules through the membrane rather than smaller molecules. The interaction between the inorganic domains and the polymer chains is important to tuning these hybrid properties.


Barry Hardy
Douglas Connect
www.douglasconnect.com
internanotech Community: http://nanotech.colayer.net/
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/

Water-catalyzed dehalogenation reactions: building a nanoscale water solvated reaction system one molecule at a time

Prof. David Phillips, Director of the Ultrafast Laser Facility at The University of Hong Kong, will present the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar will be available for viewing and discussion through the internanotech Community at http://nanotech.colayer.net/

Water-catalyzed dehalogenation reactions: building a nanoscale water solvated reaction system one molecule at a time

Bromoform is the most abundant source of organic bromine in the ocean and atmosphere and this makes it an attractive polyhalomethane to study.[1] Ultraviolet excitation with 253.7 nm light (from a Hg lamp) of low concentrations (<10-6 M) of CHBr3 , CHBr2Cl, and CHCl2Br in aqueous solution led to complete conversion of the halogens into halide ions (bromide and/or chloride) with similar photo-quantum yields of about 0.43.[2] How does the 253.7 nm photolysis of low concentrations of CHBr3 , CHBr2Cl, and CHCl2Br in water lead to complete conversion of the halogen atoms into bromide and/or chloride ion products and where does the energy come from to break all three carbon-halogen bonds?

We present a combined experimental and theoretical study of the photochemistry of CHBr3 in pure water and in acetonitrile/water mixed solvents that elucidates the reactions and mechanisms responsible for the photochemical conversion of the halogen atoms in CHBr3 into three bromide ions in water solution. Photochemistry experiments show 240 nm excitation of CHBr3 (about 9 x10 -5 M) in water leads to almost complete conversion into 3HBr leaving groups and CO (major product) and HCOOH (minor product) molecules. Picosecond time-resolved resonance Raman (ps-TR3 ) experiments and ab initio calculations indicate that water catalyzed O-H insertion/HBr elimination reaction of isobromoform and subsequent reactions of its products are responsible for the formation of the final products observed in the photochemistry experiments reported here.

Ab initio calculations (MP2/6-31G*) were done to study the isobromoform + nH2O->CHBr2OH + HBr + (n-1)H2O where n= 1,2,3; CHBr2 OH + nH2O->HBrCO + HBr + nH2O where n=0,1,2,3 and HBrCO + nH2O->CO + HBr + nH 2 O where n=0,1,2,3,4 reactions. IRC calculations were done to confirm the transition states connected the appropriate reactants and products. The relative energy profiles (in kcal/mol) for the reactions reveal that the barriers to reaction (e.g. from the reactant complexes to their respective transition state) become substantially smaller as the number of H2O molecules in the reaction system increase. This indicates water catalyzes these reactions. The reaction barrier decreases from 10.8 kcal/mol for one H2O molecule to 2.5 kcal/mol for three H2O molecules for the isobromoform + nH2O->CHBr2OH + HBr + (n-1)H2O reaction; from 17.6 kcal/mol for one H2O molecule to 2.25 kcal/mol for three H2O molecules for the CHBr2OH + nH2O->HBrCO + HBr + nH2O reaction and from 17.8 kcal/mol for one H2O molecule to 8.6 kcal/mol for three H2O molecules for the HBrCO + nH2O->CO + HBr + nH2O reaction. These results have important ramifications for the phase dependent behavior of polyhalomethane photochemistry and chemistry in water-solvated environments compared to gas phase reactions. A brief discussion is given for how this phase dependent behavior may influence the release and activation of halogens from polyhalomethanes in the natural environment. The solvation of the HBr leaving group and its spontaneous dissociation reaction into H+ and Br- ions helps catalyze several O-H insertion and HBr elimination reactions that also enable O-H and C-H bonds to be easily broken.[3] This water-catalysis by solvation of a leaving group and its spontaneous dissociation into ions (e.g. H+ and Br- in the example studied here) should be of general interest for a wide range of chemical reactions occurring in water environments including some biological reactions.

References
[1] Wayne, R. P. Chemistry of Atmospheres , Oxford University Press, 2000, 3 rd Ed. Oxford, U. K.
[2] I. Nicole, J. de Laat, M. Dore, J. P. Duguet, H. Suty, Environ. Technol. 12, ( 1991 ) 21-31.
[3] W. M. Kwok, C. Zhao, Y.-L. Li, X. Guan, and D. L. Phillips, J. Am. Chem. Soc. 126 ( 2004 ) 3119-3132.

Barry Hardy
Douglas Connect
www.douglasconnect.com
internanotech Community: http://nanotech.colayer.net/
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/

Nanofluidics: Molecularly thin lubricant layers under confinement

Thomas Becker, University of Ulm, Germany, will present the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar will be available for viewing and discussion through the internanotech Community at http://nanotech.colayer.net/

Nanofluidics: Molecularly thin lubricant layers under confinement

Confined liquid films with a thickness in the range of a few molecular diameters exhibit different mechanical properties than in the bulk. With the technique of a 2-dimensional imaging Surface Force Apparatus we investigated in detail the layer by layer thinning of a confined thin liquid film with increasing external normal force on the substrates. The dynamics of the boundary line of the layering transitions were analyzed and we found good agreement with a simple hydrodynamic model. While it is generally accepted that the viscosity of confined liquids increases with decreasing thickness, the order of magnitude is highly debated. Using ultraclean, recleaved mica surfaces in our measurements, we find that the viscosity of the model lubricant Octamethylcyclotetrasiloxane (OMCTS) increases by a factor of 10 with decreasing the film thickness from 6 to 2 layers. Using a new hydrodynamic model, we show that the sliding friction of liquid layers on top of the solid substrates is approximately 30 times higher than the mutual friction between adjacent liquid layers. The latter was independent of film thickness and in close agreement with the bulk viscosity. The mentioned variations in mechanical properties of thin liquid films compared with the bulk arise from structural changes. Making use of recent advances in synchrotron radiation sources and beam shaping techniques allow scattering experiments to investigate the in-plane structure of confined liquids. We present here preliminary x-ray scattering data from a thin film of confined liquid crystalline 8CB and we discuss the domain structure of the liquid crystal and the anchoring of the liquid crystal with respect to the mica lattice.

Barry Hardy
Douglas Connect
www.douglasconnect.com
internanotech Community: http://nanotech.colayer.net/
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/

Adsorption and Separation Processes in Nano-Porous Materials

Alain Fuchs, head of the Physical Chemistry Laboratory in Paris-Sud, Orsay, will present the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar will be available for viewing and discussion through the Nanotech Hub at http://nanotech.colayer.net/

Adsorption and Separation Processes in Nano-Porous Materials

Nano-porous materials are gaining increasing importance in industrial applications (molecular sieving, ion exchange and catalysis to mention only a few of the most widespread applications). A large variety of such materials are used, ranging from disordered materials such as the conventional activated carbon to crystalline zeolites and related open-framework inorganic materials. In addition, new type of materials such as templated mesoporous materials or carbon nanotubes are attracting a great deal of interest today, from which interesting applications will presumably emerge in the near future. Whatever these materials are used for, a crucial role is played by adsorption and transport of the guest molecules. In addition, adsorption data are commonly used to characterize the porous materials (pore width and pore size distribution). While the macroscopic science of this field is well developed, there is a need for a more fundamental microscopic understanding of the phenomena, as well as means for predicting thermodynamics and transport properties in a variety of guest-host systems. Molecular simulation, in conjunction with experiments, has played an important role in the past few years in developing our understanding of the relation between microscopic and macroscopic properties of confined molecular fluids in nanoporous materials. Some of the most recent developments in this field will be reviewed in this talk.

From a fundamental point of view, if a fluid is confined to spaces of dimensions comparable to the range of intermolecular interactions, its structural, dynamic and thermodynamic behavior is altered markedly compared to the corresponding bulk behavior under identical thermodynamic conditions. Wetting is one of the unique features caused by the presence of solid substrates. Experimentally, novel techniques now permit to prepare solid substrates that are decorated with a second chemical species in a controlled manner on a nanoscopic length scale. Understanding the wetting properties of such substrates is of great importance in micro (nano)-fluidics applications. Some of the recent progress in the modeling of fluids confined by nanopatterned substrates will be presented.

The last part of the talk will be devoted to molecular sieving processes using microporous zeolitic materials. Molecular simulations have played an important role in understanding the adsorption, diffusion, chemical reactions and the synthesis in these materials. Whereas ten years ago simulations were limited to noble gases or small alkanes in purely siliceous zeolites, progress in the simulation techniques have allowed us to simulate large chain alkanes, aromatics and other polar fluids in a diversity of cationic zeolites or other open framework materials. While the chemistry of these materials used to be studied on small clusters, ab initio molecular dynamics allows nowadays the simulation of an entire unit cell of zeolite. A variety of simulation strategies have been developed in the past few years to model molecular diffusion in zeolite pores. Finally, nucleation processes during zeolite synthesis has been the subject of very recent simulation works. How far are we from being able to carry out an " in silico design" of a zeolite for a given application (such as binary mixture separation) is the question that will be addressed in reviewing the most recent progress in this field.

Barry Hardy
Douglas Connect
www.douglasconnect.com
Nanotechnology Hub: http://nanotech.colayer.net/
Nanomosis Blog: http://barryhardy.blogs.com/nanomosis/

Atomic-Scale Fabrication of a Silicon-based Quantum Computer

Neil Curson, Senior Research Fellow at the Centre for Quantum Computer Technology, at the University of New South Wales, Sydney, Australia, presented the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar is available for viewing and discussion through the Internanotech Community at http://nanotech.colayer.net/

Atomic-Scale Fabrication of a Silicon-based Quantum Computer

Quantum computers have the potential to dramatically reduce computing time for problems such as factoring [1] and database searching [2]. In particular a silicon-based quantum computer [3] shows promise for its potential to scale to a large number of qubits and for its compatibility with standard CMOS processing.

Our group has designed a fabrication strategy for the realisation of a scaleable quantum computer based in silicon using a combination of scanning probe microscopy for single qubit placement and silicon molecular beam epitaxy to encapsulate the qubit array [4]. In order to achieve this goal we have demonstrated the following key steps: we have been able to incorporate single P atoms as the qubits in silicon with atomic precision [5]; we have been able to minimise P segregation and diffusion during Si encapsulation [6] and we have imaged the array of buried P atoms using scanning tunneling microscopy to prove that the array remains intact after the encapsulation stage. Recently we have been able to fabricate a robust electrical device in silicon using the scanning tunneling microscope to lithographically pattern the dopants [7] and have demonstrated that this device can be contacted and measured outside the ultra-high vacuum environment.

We highlight the importance of our results for the fabrication of a Si-based quantum computer and discuss the final stages of the fabrication process required to realize a functional device, including the formation of an electrical isolation barrier and the alignment of surface metal electrodes to the buried P atom array.

[1] P. W. Shor, Proc. of the 35th Annual Symposium on Foundations of Computer Science, Editor: S. Goldwasser (IEEE Computer Society Press, USA, 1994), p. 124.
[2] L. K. Grover, Phys. Rev. Lett. 79, 325 (1997).
[3] B. E. Kane, Nature 393, 133 (1998).
[4] J. L. O'Brien et al. , Phys. Rev. B 64, 161401(R) (2001).
[5] S. R. Schofield et al ., Phys. Rev. Lett. 91, 136104 (2003).
[6] L. Oberbeck et al. , accepted for publication in Appl. Phys. Lett. (2004).
[7] F.J. Ruess et al., submitted to Nano Letters (2004).

Barry Hardy
Douglas Connect
www.douglasconnect.com
Nanotechnology Hub: http://nanotech.colayer.net/
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/

Computational and Theoretical Nanoscience: Essential Enabling Tools for Nanotechnology

Peter T. Cummings, John R. Hall Professor of Chemical Engineering at Vanderbilt University, USA will present the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar will be available for viewing and discussion through the Nanotech Hub at http://nanotech.colayer.net/

Computational and Theoretical Nanoscience: Essential Enabling Tools for Nanotechnology

Theory, modeling and simulation (TMS) have been repeatedly identified as key enabling technologies for making fundamental advances in nanoscience and for making nanotechnology a practical reality [1-3]. In this talk, we provide an overview of the role of TMS in nanoscience, as well as an introduction to our ongoing theoretical and simulation-based research programs in nanotribology, nanoscale complexity of the electric double layer, molecular electronics, hybrid organic-inorganic nanocomposites and nanoconfined fluids.

1. Dixon, D.M., P.T. Cummings and K. Hess, Investigative Tools: Theory, Modeling and Simulation, in Nanotechnology Research Directions: IWGN Workshop Report Vision for Nanotechnology in the Next Decade, M.C. Roco, S. Williams, and P. Alivisatos, Editors. 2000, Kluwer Academic Publishers: Dordrecht.
2. McCurdy, C.W., E. Stechel, P.T. Cummings, B. Hendrickson and D. Keyes, Theory and Modeling in Nanoscience: Report of the May 10–11, 2002, Workshop Conducted by the Basic Energy Sciences and Advanced Scientific Computing Advisory Committees to the Office of Science, Department of Energy. 2002.
3. Alivisatos, P., P.T. Cummings, J. De Yoreo, K. Fichthorn, B. Gates, R. Hwang, D. Lowndes, A. Majumdar, L. Makowski, T. Michalske, J. Misewich, C. Murray, S. Sibener, C. Teague and E. Williams, Nanoscience Research for Energy Needs: Report of the March 2004 National Nanotechnology Initiative Grand Challenge Workshop. 2004, National Science and Technology Council, Committee on Technology, Subcommittee on Nanoscale Science, Engineering and Technology and Office of Basic Energy Sciences, Department of Energy.

Barry Hardy
Douglas Connect
www.douglasconnect.com
Nanotechnology Hub: http://nanotech.colayer.net/
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/

Nanolithography with a Modified Scanning Electron Microscope

Grahame Rosolen, nanofabrication expert at CSIRO, Sydney, Australia, will present the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar will be available for viewing and discussion through the Nanotech Hub at http://nanotech.colayer.net/

Nanolithography with a Modified Scanning Electron Microscope

Electron Beam lithography offers the ability to expose patterns with nanoscale dimensions. It may be used to directly fabricate individual nanostructures or to make nanoscale masters for mass production of nanoscale devices. A direct-write electron beam lithography instrument has been developed based around the electron optics, sample stage and vacuum system of a scanning electron microscope (SEM). The instrument has been used to write a variety of devices with nanoscale dimensions including nanowires, optical detectors, surface acoustic wave devices, high electron mobility transistors, diffraction gratings and optically variable devices. A computer controlled pattern generator and pattern alignment system has been developed and interfaced to the deflection coils, electron detector and beam blanking of the SEM. This provides digital control of the electron beam for exposing patterns and also allows images to be acquired for use in pattern alignment prior to exposure. A novel image correlation technique is used to align the exposed patterns with structures already on the sample. The ability to prepare the pattern data, exposure the nanoscale patterns and subsequently image the fabricated devices, all with the one instrument, enables rapid prototyping and study of a wide range of nanoscale devices.

Barry Hardy
Douglas Connect
www.douglasconnect.com
Nanotechnology Hub: http://nanotech.colayer.net/
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/