Molecular dynamics simulations of phospholipid bilayers: Influence of artificial periodicity, system size, and simulation time

This article investigates the convergence of structural and dynamical properties with system size and with time in molecular dynamics simulations of solvated phospholipid bilayers performed at constant volume under periodic boundary conditions using lattice-sum electrostatics. The electron density profile across the bilayer, the carbon-deuterium order parameters, and the surface tension are shown to be converged for a bilayer containing 36 lipids per leaflet and simulated over a period of 3-4 ns. Reasonable estimates for these properties can already be obtained from a system containing 16 lipids per leaflet. The convergence limit of 36 lipids per leaflet and the investigation of the correlation between lipid headgroup dipoles suggest a correlation length of about 3-5 nm in the lateral directions for a hydrated DPPC bilayer in the liquid-crystalline phase. Although these (relatively small) system sizes and (relatively short) time scales appear sufficient to obtain converged collective structural properties at constant volume, two restrictions should be kept in mind: (i) the relaxation times associated with the motion of individual lipids may be much longer and (ii) simulated properties converge significantly faster under constant volume conditions as compared to constant pressure conditions. Therefore, an accurate assessment of the dynamical properties of the system or of the relaxation of the bilayer under constant pressure conditions may require longer simulation time scales.     

Adsorption properties of thermally pretreated porasils

Summary A simple modification was employed by thermal or hydrothermal treatment of silica gel (Porasil). In this way chromatographic materials with advantageous properties were prepared. The changes of the adsorbent under different thermal and hydrothermal treatment were studied in more detail. The experimental results show that under controlled conditions material with required chromatographic properties can be prepared.     

The potential of field spectroscopy for the assessment of sediment properties in river floodplains

Investigations have shown that visible-near-infrared (VNIR) spectroscopy can accurately determine soil properties under laboratory conditions. In situ assessment of soil properties is of great benefit for several applications, as spectra can be acquired fast and almost continuously. The present study used partial least squares (PLS) regression to establish a relationship between soil reflectance spectra measured under field conditions and the organic matter and clay content of the soil. Spectra were acquired with a fieldspectrometer in a recently reconstructed floodplain along the river Rhine in The Netherlands. Several spectral pre-processing methods were employed to improve the performance and robustness of the models. Results indicate that, under varying surface conditions, field spectroscopy in combination with multivariate calibration does result in a qualitative relation for organic matter (R²=0.45) and clay content (R²=0.43) while under laboratory conditions more accurate results are obtained (R²=0.69 and 0.92, respectively). Soil moisture and vegetation cover had a negative influence on the prediction capabilities for both soil properties. Although the performance of the spectra measured in situ is not as accurate as physical analysis, the accuracy obtained is useful for rapid soil characterisation and remote sensing applications.     

Polycondensation Products of Phloroglucine with Difunctional Aliphatic Amines

The known reaction of condensation of a strong amine with phloroglucine under quite mild conditions was the starting point for synthesis of a new series of macromolecular resins not previously dèscribed. Phloroglucine has been condensed with a series of nine aliphatic diamines in aqueous solution under atmospheric pressure. The resins obtained are dark powders, which can be molded under increased pressure in the temperature range of 175–310°C. The thermal, mechanical, chemical, and electrical properties of the new resins have been examined and their structure confirmed. Some properties of resins can be calculated by means of approximate mathematical formulas.     

Zeolites—from kitchen to space

Zeolites have been synthesized by a new concept of in-situ conversion of artificial glasses of zeolite composition with water as reaction medium under the influence of temperature and pressure. These synthesis conditions, which lead to a direct correlation between the educt and zeolite product, give the possibility of zeolite preparation under conditions comparable to nature. Natural zeolites phases can be synthesized with this method which are, until now, not accessible for synthesis by conventional sol-gel processing or other methods. The specific synthesis acts as key for new applications in all fields of human life, as zeolite properties can now be trimmed to particular applications and special application conditions. Some of these approaches will be presented in this article.     

Organotellurinic acid anhydrides as selective oxidants in organic synthesis

Several aryltellurinic acid anhydrides have been compared for their oxidising properties in acetic acid. Very high yields of quinones and disulphides can be obtained under conditions where phenols are not oxidised.     

不同条件对硫酸钙结晶影响的实验研究

近年来由于微波化学的快速发展使人们认识到微波作为一种手段对化学反应的过程有着深刻的影响,在材料领域更是得到了日益广泛的应用,因此把微波应用于结晶过程也成为人们关注的热点。早在1966年磁场就被应用于晶体的生长。近年来,已有很多文献报道电场、磁场对晶体生长的影响。     

Emission frequency modulation by electronic confinement effect: Congo Red incorporated within a dendritic structure

We have investigated the photophysical properties of an organic dye (Congo Red) incorporated within the internal cavities of a dendrimer (type polypropylenimine of fifth-generation modified with a dense shell of amino acids). In this paper we show that the luminescence properties of Congo Red encapsulated into the "dendritic box" can be modulated by the electronic confinement effect. The emission frequencies of this organic dye incorporated within the dendritic structure can be red shifted with respect to their emission in solution, and the magnitude of this shifting can be modulated under appropriate experimental conditions.     

Entrapping an Ionic Liquid with Nanocarbon: The Formation of a Tailorable and Functional Surface

An interface microenvironment between nanocarbon and ionic liquids (ILs) is presented. By an entrapping effect, a few layers of ILs can be finely deposited on the surface of nanocarbon, endowing amazingly tailorable surface properties. The entrapped IL layer, which was believed to be unable to be charred under pyrolysis conditions alone, can be further carbonized to a functional carbon layer. C, B, and N were confirmed to share the same hexagonal ring in the resultant layer, which provides more designable electronic properties.     

New volatile strontium and barium imidazolate complexes for the deposition of group 2 metal oxides

We report the synthesis, characterization, and experimental density function theory-derived properties of new volatile strontium and barium imidazolate complexes, which under atomic layer deposition conditions using ozone as a reagent can deposit crystalline strontium oxide at 375 °C.     

Formation of plutonium/IV/ colloid from plutonyl cations

Solutions of plutonyl cations in dilute acids gradually form Pu/IV/ polymer under the influence of alpha radiations. These systems have properties that can be illuminated by assuming conditions to be near equilibrium and constrained by mass conservation.Mound is operated by Monsanto Research Corporation for the U.S. Department of Energy under Contract DE-AC04-76-DP00053.     

A study for the static properties of symmetric linear multiblock copolymers under poor solvent conditions

We use a standard bead-spring model and molecular dynamics simulations to study the static properties of symmetric linear multiblock copolymer chains and their blocks under poor solvent conditions in a dilute solution from the regime close to theta conditions, where the chains adopt a coil-like formation, to the poorer solvent regime where the chains collapse obtaining a globular formation and phase separation between the blocks occurs. We choose interaction parameters as is done for a standard model, i.e., the Lennard-Jones fluid and we consider symmetric chains, i.e., the multiblock copolymer consists of an even number n of alternating chemically different A and B blocks of the same length N(A) = N(B) = N. We show how usual static properties of the individual blocks and the whole multiblock chain can reflect the phase behavior of such macromolecules. Also, how parameters, such as the number of blocks n can affect properties of the individual blocks, when chains are in a poor solvent for a certain range of n. A detailed discussion of the static properties of these symmetric multiblock copolymers is also given. Our results in combination with recent simulation results on the behavior of multiblock copolymer chains provide a complete picture for the behavior of these macromolecules under poor solvent conditions, at least for this most symmetrical case. Due to the standard choice of our parameters, our system can be used as a benchmark for related models, which aim at capturing the basic aspects of the behavior of various biological systems.     

Application of time-resolved in-situ X-ray absorption spectroscopy in solid-state chemistry

Time-resolved X-ray absorption spectroscopy (TR-XAS) possesses excellent capabilities to reveal quantitative phase composition and average valence together with the evolution of the local structure of a system under dynamic reaction conditions. The work discussed here focused on time-resolved in-situ XAS investigations aiming, first, at understanding structural evolution under dynamic conditions and, second, at revealing properties of the system studied not available from investigations under stationary conditions. Hence, not only was the local structure of a material studied under reaction conditions, but characteristic properties of the reaction, such as reaction intermediates or the kinetics of the reaction, were also elucidated. The solid–gas reactions presented here clearly demonstrate the potential of TR-XAS investigations to extend the suitability of XAS for in-situ studies in solid-state chemistry to investigations under dynamic conditions.     

Characterisation and foaming properties of hydrolysates derived from rapeseed isolate

Two hydrolysis methods used to obtain rapeseed isolate derivates were compared: chemical hydrolysis performed under alkaline conditions and pepsic proteolysis performed under acidic conditions. The mean molecular weights obtained for the hydrolysates varied from 26 to 2.5 kDa, depending on the level of hydrolysis. Further characterisation showed that, at the same level of hydrolysis, the chemical hydrolysates differed by their charges and hydrophobicity from those derived from enzymatic digestion. Analysis of the foaming properties showed, for both cases, that a limited degree of hydrolysis, around 3%, was sufficient to optimise the foaming properties of the isolate despite the different physicochemical properties of the peptides generated. The study of foaming properties at basic, neutral and acidic pHs showed that the hydrolysate solutions yielded dense foams which drained slowly and which maintained a very stable volume under the three pH conditions tested.     

Macroreticular Phenolic Cationites

Macroreticular cation exchangers can be prepared by polymerizing sulfonated phenols with formaldehyde under acidic conditions. The resins are highly porous with large surface areas. Their properties compare well with those based on styrene and divinylbenzene copolymers.     

Effect of gamma irradiation and fiber surface treatment on the properties of bagasse fiber-reinforced waste polypropylene composites

Biocomposites of waste polypropylene (WPP) with bagasse fiber as reinforcing component can be readily prepared based on waste management application. Bagasse was subjected to chemical treatments using sodium hydroxide (NaOH) and vinyl triethoxysilane to modify the fiber properties. Scanning electron microscope and Fourier-transform infrared spectroscopy were used to elucidate fiber modification after treatments. Compounding of WPP at various ratios of bagasse was produced by melt mixing. Treated and untreated fiber composites were investigated under conditions of gamma irradiation at 20?kGy. In general behavior, at different fiber loadings, treated biocomposites have better properties than untreated one and fiber treated with silane is the best. Furthermore, treated biocomposites represented more biodegradability under soil than untreated one. The results of mechanical properties showed that the as-prepared fiber composites have superior irradiation-resistant properties.     

巯基聚乙二醇5000修饰的金溶胶的稳定性: 从DLVO稳定到空间稳定

研究了α-甲氧基-ω-巯基聚乙二醇(mPEG-SH, 5000 MW)修饰的金溶胶的稳定性, 初步探讨了其稳定机制. 将线性mPEG-SH通过巯基化学吸附于金溶胶表面, 可形成高分子层包被的金溶胶. 研究结果表明, PEG修饰的金溶胶可以在pH＝1～13.5或盐浓度高达1.20 mol/L的较苛性条件下保持稳定. 这是由于金溶胶表面吸附的高分子保护层为溶胶提供了新的空间稳定, 取代了溶胶原来的DLVO稳定(实质是电荷稳定). 因而, PEG保护的金溶胶在很大程度上克服了DLVO稳定的溶胶对环境敏感、易聚沉的缺点, 能在复杂的条件(如生理条件)下应用. 鉴于PEG的水溶性、无毒性和生物亲和性, 这种具有较高稳定能力的金纳米粒子/PEG复合体结合了金纳米粒子和PEG的优异性能, 可作为生物纳米探针用于复杂条件下的生物分析.     

Relaxation properties of gradient polymer materials based on network poly(urethane-isocyanurates) produced via a modified method

The relaxation properties of gradient polymer materials produced via a modified method are studied through dynamic mechanical analysis and through measurement and approximation of stress-relaxation curves in a wide temperature range under static conditions. The physicomechanical properties of polymer materials produced via the new method are substantially improved, and the range of properties is markedly widened. The investigated materials can possess any values of the elastic modulus, including those inherent in the region of transition from the glassy state to the rubbery state; moreover, they demonstrate a quasi-elastic behavior characteristic of glasses and rubbers.     

Significant improvement in the pore properties of SBA-15 brought about by carboxylic acids and hydrothermal treatment

A comparative study of the pore properties of SBA-15 samples prepared under nonhydrothermal and hydrothermal conditions, in the absence and presence of carboxylic acids such as succinic, tartaric and citric acids has been carried out. In the absence of carboxylic acid, flake-like and spheroid particles were generally obtained irrespective of the preparative procedures. On the other hand, stirring of the pre-mix induces a rod-like morphology in presence of carboxylic acids. The samples prepared under non-hydrothermal conditions exhibit a higher degree of silicate condensation compared to those synthesized under hydrothermal conditions. SBA-15 samples prepared under hydrothermal conditions show higher values of the d (100) spacing independent of the presence of carboxylic acids. Presence of carboxylic acids as well as hydrothermal treatment improves the pore properties of SBA-15.     

High-pressure studies of pharmaceutical compounds and energetic materials

The effects of high pressure on pharmaceutical compounds and energetic materials can have important implications for both the properties and performance of these important classes of material. Pharmaceutical compounds are frequently subjected to pressure during processing and formulation, causing interconversion between solid forms that may affect properties such as solubility and bio-availability. Energetic materials experience extremes of both pressure and temperature under conditions of detonation and deflagration, causing changes in properties such as sensitivity to shock and chemical reactivity. This tutorial review outlines the various methods used to study these materials at high pressure, describes how pressure can be used to explore polymorphism, and provides examples of compounds that have been studied at high pressure.