Effect of the environment on the stability of surfactant–polypeptide self‐assembled complexes: Molecular dynamics simulations of stoichiometric complexes formed by N‐dodecyltrimethylammonium and poly(α,L‐glutamate) in chloroform,methanol, and water

A series of molecular dynamics simulations have been performed to study the supramolecular structure of self‐assembled complexes formed by N‐dodecyltrimethylammonium cations and the synthetic polypeptide poly(α,L ‐glutamate). The influence of the type of solvent has been investigated, considering explicit environments of chloroform, water, and methanol on a stoichiometric complex containing 15 residues. In chloroform, the complex stabilizes in a regular structure: the polypeptide adopts an α‐helix conformation that is regularly surrounded by surfactant molecules to form electrostatic interactions through a multiple interaction pattern. However, this structure destabilizes in methanol and water: (a) the α‐helix unfolds in the two solvents and (b) the electrostatic links between the surfactant molecules and the polyanion are disrupted in aqueous solution, although these interactions are still preserved in methanol. The role of the solvent environment in stabilizing or destabilizing the polypeptide secondary structure, the organization of the surfactant molecules, and predominantly the surfactant–polypeptide supramolecular organization is discussed in detail. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 1122–1133, 2006     

Electroencephalogram (EEG) time series classification: Applications in epilepsy

Epilepsy is among the most common brain disorders. Approximately 25–30% of epilepsy patients remain unresponsive to anti-epileptic drug treatment, which is the standard therapy for epilepsy. In this study, we apply optimization-based data mining techniques to classify the brain's normal and epilepsy activity using intracranial electroencephalogram (EEG), which is a tool for evaluating the physiological state of the brain. A statistical cross validation and support vector machines were implemented to classify the brain's normal and abnormal activities. The results of this study indicate that it may be possible to design and develop efficient seizure warning algorithms for diagnostic and therapeutic purposes. Research was partially supported by the Rutgers Research Council grant-202018, the NSF grants DBI-980821, CCF-0546574, IIS-0611998, and NIH grant R01-NS-39687-01A1.     

USING A SYSTEM DYNAMICS APPROACH TO MODEL SUSTAINABILITY INDICATORS FOR IRRIGATION SYSTEMS IN AUSTRALIA

ABSTRACT. An indicator defined as a function of the total water diversion through the Coleambally canal and the potential irrigation demand is selected to represent the sustainability of the irrigation water system in the Coleambally irrigation area, Australia. A simulation procedure using a system dynamics approach was developed to evaluate the indicator. The procedure includes water diversion assessment, potential crop water demand and total gross margin. Three cases of water supply options (surface water, ground water pumping and water trading), two cases of changes in the total agricultural area and three cropping pattern scenarios were simulated to better understand their impact on sustainability. The simulated results indicate that increasing the agricultural area reduces the sustainability of the irrigation system because the demand of water increased despite increase in the gross margin. The scenarios show that imposed water trading and ground water pumping would considerably increase the supply system having a positive impact on the sustainability. The paper concludes that a multi‐objective sustainability indicator taking account of economic and environmental issues could be more useful.     

Multiscale Finite Element Modeling of Arc Dynamics in a DC Plasma Torch

The dynamics of the electric arc inside a direct current non-transferred arc plasma torch are simulated using a three-dimensional, transient, equilibrium model. The fluid and electromagnetic equations are solved numerically in a fully coupled approach by a multiscale finite element method. Simulations of a torch operating with argon and argon–hydrogen under different operating conditions are presented. The model is able to predict the operation of the torch in steady and takeover modes without any further assumption on the reattachment process except for the use of an artificially high electrical conductivity near the electrodes, needed because of the equilibrium assumption. The results obtained indicate that the reattachment process in these operating modes may be driven by the movement of the arc rather than by a breakdown-like process. It is also found that, for a torch operating in these modes and using straight gas injection, the arc will tend to re-attach to the opposite side of its original attachment. This phenomenon seems to be produced by a net angular momentum on the arc due to the imbalance between magnetic and fluid drag forces.     

Studies on solution cast perfluorocarbonsulfonic acid ionomers

The thermal properties of perfluorocarbonsulfonic acid ionomer films cast from solution and their temperature-dependent far infrared spectra have been investigated. In addition to the endotherms and spectral changes associated with the loss of solvent as the films were heated, a significant exotherm has been observed and assigned to the relaxation associated with rearrangements resulting in partially crystallized phases in insoluble thermally treated membranes. © 1993 John Wiley & Sons, Inc.     

An evolutionary method for optimization of plate buckling resistance

Optimization of plate buckling resistance is very complicated, because the in-plane stress resultants in the prebuckled state of a plate are functions of thickness distribution. This paper discusses the problem of finding the optimum thickness distribution of isotropic plate structures, with a given volume and layout, that would maximise the buckling load. A simple numerical method using the finite-element analysis is presented to obtain the optimum thickness distribution. Optimum designs of compression-loaded rectangular plates with different boundary conditions and plate aspect ratios are obtained by using the proposed method. Optimum designs from earlier studies and the methods of buckling analysis used to attain these results are discussed and compared with the designs from the proposed method. This paper also examines the reliability of the optimality criterion generally used for plate buckling optimization, which is based on the uniform strain energy density.     

Stochastic modeling of a billiard in a gravitational field: Power law behavior of Lyapunov exponents

We consider the motion of a point particle (billiard) in a uniform gravitational field constrained to move in a symmetric wedge-shaped region. The billiard is reflected at the wedge boundary. The phase space of the system naturally divides itself into two regions in which the tangent maps are respectively parabolic and hyperbolic. It is known that the system is integrable for two values of the wedge half-angle ₁ and ₂ and chaotic for ₁<< ₂. We study the system at three levels of approximation: first, where the deterministic dynamics is replaced by a random evolution; second, where, in addition, the tangent map in each region is, replaced by its average; and third, where the tangent map is replaced by a single global average. We show that at all three levels the Lyapunov exponent exhibits power law behavior near ₁ and ₂ with exponents 1/2 and 1, respectively. We indicate the origin of the exponent 1, which has not been observed in unaccelerated billiards.     

Dynamics of the current-driven Josephson junction

The irreversible macroscopic dynamics of the Josephson junction coupled to external wires acting as a current source is derived rigorously from the underlying microscopic Hamiltonian quantum mechanics. The external systems are treated in the singular coupling limit. The use of this limit is explicitly justified via an interpretation of the singular coupling limit in terms of the relative magnitudes of system, reservoir, and coupling energies. The qualitative behavior of the macroscopic dynamical equations is shown to depend sensitively and crucially on the interaction between the wires and the superconductors and on the size of the wires: the dc Josephson effect only happens when one lets Cooper pairs be driven into the junction by collective (i.e., small) reservoirs.     

Ar—Kr溶液扩散系数的分子动力学模拟及其与温度的关系

用分子动力学模拟方法研究确定Ａｒ－Ｋｒ溶液的自扩散系数Ｄ１、Ｄ２和互扩散系数Ｄ１２以及它们随温度变化的规律。结果表明，分别用Ｇｒｅｅｎ－Ｋｕｂｏ法和Ｅｉｎｓｔｅｉｎ法得到的扩散系数在数值上一致；该溶液的３种扩散系数均满足Ｄ＝Ｄ０ｅ＾Ｅ／ＲＴ关系。     

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

Summary Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.