Nature of the effective interaction between dendrimers

We have performed fully atomistic classical molecular dynamics simulations to calculate the effective interaction between two polyamidoamine dendrimers. Using the umbrella sampling technique, we have obtained the potential of mean force (PMF) between the dendrimers and investigated the effects of protonation level and dendrimer size on the PMF. Our results show that the interaction between the dendrimers can be tuned from purely repulsive to partly attractive by changing the protonation level. The PMF profiles are well-fitted by the sum of an exponential and a Gaussian function with the weight of the exponential function dominating over that of the Gaussian function. This observation is in disagreement with the results obtained in previous analytic C. Likos, M. Schmidt, H. Lowen, M. Ballauff, D. Potschke, and P. Lindner, Macromolecules 34, 2914 (2001)] and coarse-grained simulation I. Gotze, H. Harreis, and C. Likos, J. Chem. Phys. 120, 7761 (2004)] studies which predicted the effective interaction to be Gaussian. (C) 2014 AIP Publishing LLC.

Effective interaction between monolayers of block copolymer compatiblizer in a polymer blend

The stability of ternary blends of two immiscible homopolymers and a block copolymer compatiblizer depends crucially on the effective interaction between the copolymermonolayers that form between the unlike homopolymer domains. Here, the interaction is calculated for blends involving A and B homopolymers of equal size with ABABdiblock copolymers of symmetric composition using both self-consistent field theory (SCFT) and strong-segregation theory (SST). If the homopolymers are larger than the copolymer molecules, an attractive interaction is predicted which would destroy the blend. This conclusion coupled with considerations regarding the elastic properties of the monolayer suggests that the optimum size of the homopolymer molecules is about 80% that of the copolymer molecule. A detailed examination of the theory demonstrates that the attraction results from the configurational entropy loss of the homopolymer molecules trapped between the copolymermonolayers. We conclude by suggesting how the monolayers can be altered in order to suppress this attraction and thus improve compatiblization.

Approaches to designing for older adults' intuitive interaction with complex devices

Many older people have difficulties using modern consumer products due to increased product complexity both in terms of functionality and interface design. Previous research has shown that older people have more difficulty in using complex devices intuitively when compared to the younger. Furthermore, increased life expectancy and a falling birth rate have been catalysts for changes in world demographics over the past two decades. This trend also suggests a proportional increase of older people in the work-force. This realisation has led to research on the effective use of technology by older populations in an effort to engage them more productively and to assist them in leading independent lives. Ironically, not enough attention has been paid to the development of interaction design strategies that would actually enable older users to better exploit new technologies. Previous research suggests that if products are designed to reflect people's prior knowledge, they will appear intuitive to use. Since intuitive interfaces utilise domain-specific prior knowledge of users, they require minimal learning for effective interaction. However, older people are very diverse in their capabilities and domain-specific prior knowledge. In addition, ageing also slows down the process of acquiring new knowledge. Keeping these suggestions and limitations in view, the aim of this study was set to investigate possible approaches to developing interfaces that facilitate their intuitive use by older people. In this quest to develop intuitive interfaces for older people, two experiments were conducted that systematically investigated redundancy (the use of both text and icons) in interface design, complexity of interface structure (nested versus flat), and personal user factors such as cognitive abilities, perceived self-efficacy and technology anxiety. All of these factors could interfere with intuitive use. The results from the first experiment suggest that, contrary to what was hypothesised, older people (65+ years) completed the tasks on the text only based interface design faster than on the redundant interface design. The outcome of the second experiment showed that, as expected, older people took more time on a nested interface. However, they did not make significantly more errors compared with younger age groups. Contrary to what was expected, older age groups also did better under anxious conditions. The findings of this study also suggest that older age groups are more heterogeneous in their capabilities and their intuitive use of contemporary technological devices is mediated more by domain-specific technology prior knowledge and by their cognitive abilities, than chronological age. This makes it extremely difficult to develop product interfaces that are entirely intuitive to use. However, by keeping in view the cognitive limitations of older people when interfaces are developed, and using simple text-based interfaces with flat interface structure, would help them intuitively learn and use complex technological products successfully during early encounter with a product. These findings indicate that it might be more pragmatic if interfaces are designed for intuitive learning rather than for intuitive use. Based on this research and the existing literature, a model for adaptable interface design as a strategy for developing intuitively learnable product interfaces was proposed. An adaptable interface can initially use a simple text only interface to help older users to learn and successfully use the new system. Over time, this can be progressively changed to a symbols-based nested interface for more efficient and intuitive use.

Off-Diagonal Quark Distributions in Pions in the Effective Single-Instanton Approximation

Nonperturbative functions that parametrize off-diagonal hadronic matrix elements of the light-cone leading-twist quark operators are considered. These functions are calculated within the proposed relativistic quark model allowing for the nontrivial structure of the QCD vacuum, special attention being given to gauge invariance. Hadrons are treated as bound states of quarks; strong-interaction quark-pion vertices are described by effective interaction Lagrangians generated by instantons. The parameters of the instanton vacuum, such as the effective radius of the instanton and the quark mass, are related to the vacuum expectation values of the quark-gluon operators of the lowest dimension and to low-energy pion observables. © 2000 MAIK Nauka/Interperiodica.

Interaction of giant extracellular Glossoscolex paulistus hemoglobin (HbGp) with ionic surfactants: A MALDI-TOF-MS study

The giant extracellular hemoglobin of Glossoscolex paulistus (HbGp) is constituted by approximately 144 subunits containing heme groups with molecular masses in the range of 16-19 kDa forming a monomer (d) and a trimer (abc), and around 36 non-heme structures, named linkers (L). Matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF-MS) analysis was performed recently, to obtain directly information on the molecular masses of the different subunits from HbGp in the oxy-form. This technique demonstrated structural similarity between HbGp and the widely studied hemoglobin of Lumbricus terrestris (HbLt). Indeed, two major isoforms (d(1) and d(2)) of identical proportions with masses of 16,355+/-25 and 16,428+/-24 Da, respectively, and two minor isoforms (d(3) and d(4)) with masses around 16.6 kDa were detected for monomer d of HbGp. In the present work, the effects of anionic sodium dodecyl sulfate (SDS) and cationic cethyltrimethyl ammonium chloride (CTAC) on the oligomeric structure of HbGp have been studied by MALDI-TOF-MS in order to evaluate the interaction between ionic surfactants and HbGp. The data obtained with this technique show an effective interaction of cationic surfactant CTAC with the two isoforms of monomer d, d(1) and d(2), both in the whole protein as well as in the pure isolated monomer. The results show that up to 10 molecules of CTAC are bound to each isoform of the monomer. Differently, the mass spectra obtained for SDS-HbGp system showed that the addition of the anionic surfactant SDS does not originate any mass increment of the monomeric subunits, indicating that SDS-HbGp interaction is, probably, significantly less effective as compared to CTAC-HbGp one. The acid pI of the protein around 5.5 is, probably, responsible for this behavior. The results of this work suggest also some interaction of both surfactants with linker chains as well as with trimers, as judged from observed mass increments. Our data are consistent with a recent spectroscopic study showing a strong interaction between CTAC and HbGp at physiological pH [P.S.Santiago, et al, Biochim. Biophys. Acta. 1770 (2007) 506-517.]. (C) 2007 Elsevier B.V. All rights reserved.

Quantum exchange interaction of spherically symmetric plasmoids

We study nano-sized spherically symmetric plasma structures which are radial nonlinear oscillations of electrons in plasma. The effective interaction of these plasmoids via quantum exchange forces between ions is described. We calculate the energy of this interaction for the case of a dense plasma. The conditions when the exchange interaction is attractive are examined and it is shown that separate plasmoids can form a single object. The application of our results to the theoretical description of stable atmospheric plasma structures is considered. (C) 2012 Elsevier Ltd. All rights reserved.

Effect of surface-perturbed intermolecular interaction on adsorption of simple gases on a graphitized carbon surface

In this paper, we investigate the effect of the solid surface on the fluid-fluid intermolecular potential energy. This modified fluid-fluid interaction energy due to the inducement of a solid surface is used in the grand canonical Monte Carlo (GCMC) simulation of various noble gases, nitrogen, and methane on graphitized thermal carbon black. This effect is such that the effective interaction potential energy between two particles close to surface is less than the potential energy if the solid substrate is not present. With this modification the GCMC simulation results agree extremely well with the experimental data over a wide range of pressures while the simulation results with the unmodified potential energy give rise to a shoulder near the neighborhood of monolayer coverage and the significant overprediction of the second and higher layer coverages. In particular the unmodified GCMC results exhibit very sharp change in those higher layers while the experimental data have a much gradual change in the uptake. We will illustrate this theory with adsorption data of argon, xenon, neon, nitrogen, and methane on graphitized thermal carbon black.

A practical system for hands-off computer interaction based on electromyogram (EMG)/eye gaze tracking (EGT)

Effective interaction with personal computers is a basic requirement for many of the functions that are performed in our daily lives. With the rapid emergence of the Internet and the World Wide Web, computers have become one of the premier means of communication in our society. Unfortunately, these advances have not become equally accessible to physically handicapped individuals. In reality, a significant number of individuals with severe motor disabilities, due to a variety of causes such as Spinal Cord Injury (SCI), Amyothrophic Lateral Sclerosis (ALS), etc., may not be able to utilize the computer mouse as a vital input device for computer interaction. The purpose of this research was to further develop and improve an existing alternative input device for computer cursor control to be used by individuals with severe motor disabilities. This thesis describes the development and the underlying principle for a practical hands-off human-computer interface based on Electromyogram (EMG) signals and Eye Gaze Tracking (EGT) technology compatible with the Microsoft Windows operating system (OS). Results of the software developed in this thesis show a significant improvement in the performance and usability of the EMG/EGT cursor control HCI.

Redundancy in interface design and its impact on intuitive use of a product in older users

Many older adults have difficulty using modern consumer products due to their complexity both in terms of functionality and interface design. It has been observed that older people also have more problems learning new systems. It was hypothesised that designing technological products that are more intuitive for older people to use can solve this problem. An intuitive interface allows a user’s to employ prior knowledge, thus minimizing the learning needed for effective interaction. This paper discusses an experiment investigating the effectiveness of redundancy in interface design. The primary objective of this experiment was to find out if using more than one modality for a product’s interface improves the speed and intuitiveness of interactions for older adults. Preliminary analysis showed strong correlation between technology familiarity and time on tasks, but redundancy in interface design improved speed and accuracy of use only for participants with moderate to high technology familiarity.

A tale of six fish: achieving social presence through discussion forums in an offline learning environment

It is widely held, through the Socratic tradition, that discussion is at the heart of learning. Moderated discussion forums have been shown to replicate the debate, argument and verbal defence of viewpoints that we have come to expect in face-to-face learning environments and that we generally accept to underpin learning. While much has been written about discussion forums in educational settings, particularly in how to moderate and promote effective interaction with students at a distance, this paper takes a different approach. It looks at how forums may be used to support face-to-face learning in the contemporary context of the massification of on-campus classes. Further to this, it will argue for discussion forums as an indicator of social presence in the learning environment. It will cautiously conclude that, through purposeful design, this form of asynchronous communication has a valuable role to play in creating a positive and supportive environment for students entering university. Discussion forums are tools with a versatility yet to be fully exploited.

Charge carrier exchange at chemically modified graphene edges: A density functional theory study

Heteroatom doping on the edge of graphene may serve as an effective way to tune chemical activity of carbon-based electrodes with respect to charge carrier transfer in an aqueous environment. In a step towards developing mechanistic understanding of this phenomenon, we explore herein mechanisms of proton transfer from aqueous solution to pristine and doped graphene edges utilizing density functional theory. Atomic B-, N-, and O- doped edges as well as the native graphene are examined, displaying varying proton affinities and effective interaction ranges with the H3O+ charge carrier. Our study shows that the doped edges characterized by more dispersive orbitals, namely boron and nitrogen, demonstrate more energetically favourable charge carrier exchange compared with oxygen, which features more localized orbitals. Extended calculations are carried out to examine proton transfer from the hydronium ion in the presence of explicit water, with results indicating that the basic mechanistic features of the simpler model are unchanged.

Synthesis of mesoporous TiO2/SiO2 hybrid films as an efficient photocatalyst by polymeric micelle assembly

Thermally stable mesoporous TiO2/SiO2 hybrid films with pore size of 50 nm have been synthesized by adopting the polymeric micelle-assembly method. A triblock copolymer, poly(styrene-b-2-vinyl pyridine-b-ethylene oxide), which serves as a template for the mesopores, was utilized to form polymeric micelles. The effective interaction of titanium tetraisopropoxide (TTIP) and tetraethyl orthosilicate (TEOS) with the polymeric micelles enabled us to fabricate stable mesoporous films. By changing the molar ratio of TEOS and TTIP, several mesoporous TiO2/SiO2 hybrid films with different compositions can be synthesized. The presence of amorphous SiO2 phase effectively retards the growth of anatase TiO2 crystal in the pore walls and retains the original mesoporous structure, even at higher temperature (650 °C). These TiO2/SiO2 hybrid films are of very high quality, without any cracks or voids. The addition of SiO2 phase to mesoporous TiO2 films not only adsorbs more organic dyes, but also significantly enhances the photocatalytic activity compared to mesoporous pure TiO2 film without SiO2 phase.