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排序方式: 共有184条查询结果,搜索用时 15 毫秒
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Huang X Margulis CJ Li Y Berne BJ 《Journal of the American Chemical Society》2005,127(50):17842-17851
When supercritical CO2 is dissolved in an ionic liquid, its partial molar volume is much smaller than that observed in most other solvents. In this article we explore in atomistic detail and explain in an intuitive way the peculiar volumetric behavior experimentally observed when supercritical CO2 is dissolved in 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim+] [PF6(-)]). We also provide physical insight into the structure and dynamics occurring across the boundary of the CO2 ionic liquid interface. We find that the liquid structure of [Bmim+] [PF6(-)] in the presence of CO2 is nearly identical to that in the neat ionic liquid (IL) even at fairly large mole fractions of CO2. Our simulations indicate, in agreement with experiments, that partial miscibilities of one fluid into the other are very unsymmetrical, CO2 being highly soluble in the ionic liquid phase while the ionic liquid is highly insoluble in the CO2 phase. We interpret our results in terms of the size and shape of spontaneously forming cavities in the ionic liquid phase, and we propose that CO2 occupies extremely well-defined locations in the IL. Even though our accurate prediction of cavity sizes in the neat IL indicates that these cavities are small compared with the van der Waals radius of a single carbon or oxygen atom, CO2 appears to occupy a space that was for the most part a priori "empty". 相似文献
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Carina Hey Pui Cheung Jianchao Xu Chi Lung Lee Yanfeng Zhang Ruohan Wei Donald Bierer Xuhui Huang Xuechen Li 《Chemical science》2021,12(20):7091
Herein, we report the development of a facile synthetic strategy for constructing diverse peptide structural architectures via chemoselective peptide ligation. The key advancement involved is to utilize the benzofuran moiety as the peptide salicylaldehyde ester surrogate, and Dap–Ser/Lys–Ser dipeptide as the hydroxyl amino functionality, which could be successfully introduced at the side chain of peptides enabling peptide ligation. With this method, the side chain-to-side chain cyclic peptide, branched/bridged peptides, tailed cyclic peptides and multi-cyclic peptides have been designed and successfully synthesized with native peptidic linkages at the ligation sites. This strategy has provided an alternative strategic opportunity for synthetic peptide development. It also serves as an inspiration for the structural design of PPI inhibitors with new modalities.Methods of introducing peptide salicylaldehyde esters and hydroxyl amine functionality into the peptide side chain have been developed. Diverse peptide structural motifs were constructed via ligation with native amide linkages at the ligation sites. 相似文献
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We perform molecular dynamics simulations of the hydrophobic collapse of two paraffin plates to examine how the collapse is mediated by realistic paraffin-water attractive van der Waals forces. We explore several aspects of the drying transition between the plates, including the critical separation for drying and the critical size of the vapor bubble required for the nucleation of the drying event. We also investigate the kinetics of hydrophobic collapse and find that the hydrophobic collapse occurs in about 100 ps. We compare these results with the simulations with the plate-water van der Waals attractions turned off and with recent results on the hydrophobic collapse of multidomain proteins. Last, we discuss the relationship among the dewetting transition critical distance, van der Waals potential well depth, and water contact angle on solute surface using a simple macroscopic theory. 相似文献
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在现有硬件基础上,基于BPM测量准确度的需求,在自制的电子学FPGA芯片内,通过Verilog语言实现了一种数字BPM采样数据增益自动校准的设计。首先介绍了自动增益校准模块的系统总体设计;然后对模块的实现方法做了详细说明,设计并搭建了ADC数据自动增益校准测试平台以验证自动增益较准模块的功能;最后介绍了该设计在BPM通道标定中的应用。实验结果表明,该方法可以实现4通道增益一致,使ADC采样后的数据幅度相同,有效解决了由通道增益不一致引起的测量偏差,以及工程应用中ADC数据幅度校准工作量大且难于操作的问题,将在BPM系统通道自动标定中发挥重要作用。 相似文献
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Yutong Zhao Fu Kit Sheong Jian Sun Pedro Sander Xuhui Huang 《Journal of computational chemistry》2013,34(2):95-104
We implemented a GPU‐powered parallel k‐centers algorithm to perform clustering on the conformations of molecular dynamics (MD) simulations. The algorithm is up to two orders of magnitude faster than the CPU implementation. We tested our algorithm on four protein MD simulation datasets ranging from the small Alanine Dipeptide to a 370‐residue Maltose Binding Protein (MBP). It is capable of grouping 250,000 conformations of the MBP into 4000 clusters within 40 seconds. To achieve this, we effectively parallelized the code on the GPU and utilize the triangle inequality of metric spaces. Furthermore, the algorithm's running time is linear with respect to the number of cluster centers. In addition, we found the triangle inequality to be less effective in higher dimensions and provide a mathematical rationale. Finally, using Alanine Dipeptide as an example, we show a strong correlation between cluster populations resulting from the k‐centers algorithm and the underlying density. © 2012 Wiley Periodicals, Inc. 相似文献
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Jinchuan Xie Jiachun Lu Xiaohua Zhou Xuhui Wang Mei Li Lili Du Yueheng Liu Guoqing Zhou 《Journal of Radioanalytical and Nuclear Chemistry》2013,296(3):1169-1177
Sorption (distribution) coefficients of plutonium were most often derived by static batch experiments. However, it is not clear how unsaturated flow conditions including moisture content and pore water velocity change the sorption coefficients. Transport experiments of plutonium through the unsaturated sediments packed into the columns were then performed in order to determine the sorption coefficients (column-K ds). Static batch experiments were also conducted to obtain batch-K ds and then compare the differences between batch-K ds and column-K ds. The results show that unsaturated flow conditions had no significant effect on column-K ds, and the average column-K d value was 1.74 ± 0.02 m3/kg. By comparison, batch-K d values spanned several orders of magnitude, regardless of the specified liquid–solid conditions. Moreover, the batch-K d (22.7 m3/kg) at the standard L/S (4 mL/g) recommended by ASTM D 4319 was over an order of magnitude larger than the average column-K d. 相似文献