基于Vega粒子系统的自由大气分子运动虚拟仿真

在军事训练中,三维仿真的战场环境发挥了极为重要的作用。本文将对战场环境中的自由大气进行虚拟仿真。首先分析自由大气中运动分子的性质,详细介绍在模拟不规则自然现象中运用最多的粒子系统技术,最后在Vega中运用粒子系统对大气分子的运动进行模拟仿真。仿真结果能基本模拟出大气分子的运动特性,且可以通过接口编程访问粒子的属性,从而能在无人机等航迹规划的危险天气现象的规避中加以运用。     

Amino acid profiles and liposomes: Their role as chemosensory information carriers in the marine environment

Yellowfin tuna enhance their hunting success in the vast pelagic environment by using their sense of smell to detect intact (uninjured) prey that are beyond visual range. However, the olfactory cues that tuna use would normally face huge and rapid dilution in the open ocean. We demonstrate that these prey odors are complexed within biologically derived lipid structures that probably delay the dilution of the amino acids to subthreshold concentrations and provide persistent arousal and search cues for the tuna. This may be the first demonstration of an extracorporeal biological function for liposomes. Tuna may also form chemical search images to maximize feeding efficiency. We demonstrate that the amino acid profiles of various prey species are consistent over time and between schools, which makes the formation of search images feasible.     

Study of viscosity of mono-, di-, and trialkylamines

Viscosities of several mono-, di-, and trialkylamines have been measured in the temperature range 298 to 333 K. It is observed that viscosities are highly dependent on shape, size, and association through H-bond or through dipole. Following the transition state theory, energy, Gibbs free energy, and entropy of activation of viscous flow have been calculated. The values of expansion energy for these liquids have also been calculated using free volume theory, and subsequently amines have been classified as volume-restrained or energy-restrained liquids. The group contribution method of Van Velzen, Cardozo, and Langenkamp for estimating viscosity has been examined with the present and literature data, and the new group contribution increments N _i and B _i for amines have been evaluated.     

Aluminum. II. Derivation of C v0from C p and comparison to C v0 calculated from anharmonic models

The specific heat at constant pressure, C _p, of aluminum measured by Ditmars, Plint, and Shukla has been reduced to the volume V ₀ appropriate for 0 K employing the Murnaghan equation. The C _v0 thus obtained is compared with the theoretical C _v0 calculated in the harmonic and the lowest-order anharmonic approximation from three different pseudopotentials (Harrison, Ashcroft, and Dagens-Rasolt-Taylor) as well as a phenomenological Morse potential. The higher-order ( ⁴) anharmonic contributions are calculated from the same nearest-neighbor Morse potential as in the lowest-order anharmonic theory. The role of the vacancy and the higher-order anharmonic contributions to C _v0 has been examined and we conclude that the ⁴ contributions to C _v0 are much smaller than the vacancy contribution. After removal of the vacancy contribution, the reduced C _v0 is found to be in excellent agreement with the Ashcroft and Harrison pseudopotentials as well as the Morse potential including the ² and ⁴ contributions to C _v0.     

Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling

Small molecule receptor-binding is dominated by weak, non-covalent interactions such as van-der-Waals hydrogen bonding or electrostatics. Calculating these non-covalent ligand-receptor interactions is a challenge to computational means in terms of accuracy and efficacy since the ligand may bind in a number of thermally accessible conformations. The conformational rotamer ensemble sampling tool (CREST) uses an iterative scheme to efficiently sample the conformational space and calculates energies using the semi-empirical ‘Geometry, Frequency, Noncovalent, eXtended Tight Binding’ (GFN2-xTB) method. This combined approach is applied to blind predictions of the modes and free energies of binding for a set of 10 drug molecule ligands to the cucurbit[n]urils CB[8] receptor from the recent ‘Statistical Assessment of the Modeling of Proteins and Ligands’ (SAMPL) challenge including morphine, hydromorphine, cocaine, fentanyl, and ketamine. For each system, the conformational space was sufficiently sampled for the free ligand and the ligand-receptor complexes using the quantum chemical Hamiltonian. A multitude of structures makes up the final conformer-rotamer ensemble, for which then free energies of binding are calculated. For those large and complex molecules, the results are in good agreement with experimental values with a mean error of 3 kcal/mol. The GFN2-xTB energies of binding are validated by advanced density functional theory calculations and found to be in good agreement. The efficacy of the automated QM sampling workflow allows the extension towards other complex molecular interaction scenarios.     

Preparation of Iron Filler-Based Photocomposites and Application in 3D Printing

The introduction of metallic fillers to polymers via the photopolymerization approach can endow the composite materials with some unique properties, but the relevant research is still scarce due to the issue of light penetration and inner filter effect. Herein, for the first time the fabrication of photocomposites based on fine iron powder (i.e., a typical kind of metallic filler) is reported in this work. The free radical polymerization of two different acrylate monomers, poly(ethylene glycol) diacrylate and trimethylolpropane triacrylate, is performed in the presence of iron filler under mild conditions (i.e., light emitting diode (LED)@405 nm irradiation at room temperature under air). And the real-time Fourier transform infrared spectroscopy reveals remarkable photopolymerization kinetics of acrylates with high final conversions and fast polymerization rates despite the increasing contents of iron filler in the composites. Interestingly, the 3D printing technique is applied to the iron filler-based composites to produce tridimensional patterns with excellent spatial resolution. This work not only paves the way for the investigation of photocomposites based on metallic fillers through photochemical methods, but also broadens the potential application prospects.     

Thai Tea Seed Oil and Virgin Olive Oil Similarly Reduce Plasma Lipids: A Pilot Study within a Healthy Adult Male Population

The potential cardiovascular benefit of virgin olive oil (VOO) is widely recognized. However, the use of VOO at very high cooking temperatures makes these oils poorly suited for many Asian dishes. The use of tea seed oil (TSO) is increasing in Thailand, with TSO having a higher smoke point than VOO. The current study examines the effects of daily TSO intake in healthy adults. In a randomized, single-blind crossover design, 12 men consumed for 3 weeks 40 g day⁻¹ of food prepared with either TSO or VOO as a cooking oil. Plasma lipids, thiobarbituric acid reactive substances (TBARS), and oxidant defense enzyme activities are measured before and after each 3-week intervention period. Gas chromatography analysis of TSO and VOO demonstrates that both oils are equally high in monounsaturated fatty acid. The dietary incorporation of TSO and VOO for three weeks reduces low-density lipoprotein cholesterol (LDL-C) concentrations by 15% and 13%, respectively; with total cholesterol (TC) levels lowered by 10% in both groups. No significant changes in TBARS or antioxidant enzyme activity is observed. These results support the concept that Thai TSO can be utilized as a suitable and healthy alternative oil for high-temperature cooking in many Thai and Asian diets. Practical Applications: Tea seed oil from Camellia oleifera grown in Thailand has been recently reported to favorably lower lipid profiles in hamsters fed a high-fat diet in a manner similar to feeding refined olive oil or grapeseed oil. A pilot crossover trial is conducted to compare the effects of three weeks of daily intake of either TSO or VOO in healthy human adults. Consumption of both oils produced significant reductions in TC and LDL-C. Thai TSO leads to favorable lipid profiles and is a reasonable choice for many Thai and Asian food recipes.