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In order to know more about the microcosmic structure of the important biochemical model molecule formamide in aqueous solution, the Optimized Potentials for Liquid Simulations-All Atom model were used in the molecular dynamics simulation for the aqueous solution of FM in the whole concentration range. The radial distribution functions of the solutions were obtained. The interaction between water molecule and FM molecule was analyzed and calculated.

为了解重要的生化模型甲酰胺在水溶液中的微观结构,采用全原子力场在全浓度范围内对甲酰胺溶液进行了分子动力学模拟,得到了溶液的径向分布函数,分析计算了溶质和溶剂分子间的相互作用,对甲酰胺和水分子的氢键缔合情况进行了分析。

Chapter 5 covered the quantum chemistry study of the model molecule (410 atoms) of HupA- Acetylcolinesterase complex at HF/4-31G level with point charge model (1929 point charges) to simulate the environment effect on complex active site.

第五章:用HF/4-31G量子化学方法对单分子状态石杉碱甲、活化状态的石杉碱甲以及石杉碱甲-乙酰胆碱酯酶复合物的模型体系(410原子,1929个点电荷)进行了从头计算研究,指认了对于形成稳定复合物贡献最大的石杉碱甲分子的基团和酶的氨基酸残基,揭示了活性位点中水分子的重要作用。

If you use the nutrition cream, DIY nutrition and so on, can be used to mask a little bit thicker paper, that to strengthen the gas-tight, and secondly, is the usual type of doctrinal and nutrition, can help mask paper adhesive infiltration; If you use the the real flower water, Skin liquid and so on, may mask some of the appropriate use thin paper, because the load of paper through the mask, water molecules penetrate the stratum corneum is essentially direct, the replenishment effect is very clear.

如果使用营养霜、DIY营养液等,可使用稍微厚一点的面膜纸,这一来是加强气密,二来是通常这类营养品较浓,面膜纸有助粘附渗透;如果使用真正的花水、柔肤液等,则可适当选用薄一些的面膜纸,因为通过面膜纸的承载,水分子基本上是直接渗透角质层的,补水效果是十分明显的。

The strong extension and random curling of HA molecule result in tremendous domain, the hydrodynamics volume is ten times larger than the possessing space of its un-hydrated form. Further more, molecule chains twist between each other to form a consecutive reticular structure, which reacts with water molecule via polar bond and hydrogen bond.

HA分子在溶液中高度伸展和随机卷曲构型使其占有很大区域,其流体动力学体积较未水化时所占空间大l0倍,而且分子链之间相互缠绕形成连续的网状结构,水分子通过极性键和氢键与其直接作用。

The experiment shows that the reverse micelles of DAA, DAP and DAB are able to solubilize up to respective 4.3, 9.4, and 13.5 molecules of water per surfactant molecule respectively.

实验表明, DAA, DAP和DAB的反胶束对水的饱和增溶能力,分别相当于每一个表面活性分子增溶4.2, 9.4和13.5个水分子

Through cyclic hydrogen bonding with motif formed by coordinated water molecules and coordinated hydroxyl groups of dhbd from adjacent tetranuclear units, these adjacent neighbors are connected to afford a 1D supramolecular chain along axis a, which is further extended via aromatic intercalations and other crystallization water molecules into a 3D structure with channels.

毗邻的四核单元通过配位H2O分子和配位羟基O原子形成的 R 22(8)型环形氢键桥的连接,沿a轴方向构建了四核单元交替相连的一维超分子链;链间籍苯环的π-π堆积作用和晶格水分子氢键链的连接进一步扩展为具有隧道的三维结构。

The water, oil and fat molecules in the chocolate will quickly melt under these circumstances.

巧克力中的水分子,油分子和脂肪分子在这些条件下会迅速地溶化。

In this study, the adsorption process initiated from oven-dry state, so there are no water molecules in V2 region; the desorption process initiated from fiber saturation point, at which state the water molecules have similar thermodynamic properties with liquid water and the differential thermodynamic properties are regarded as zero.

由于本研究中所采用的吸着过程中 V2区域中不存在水分子,而解吸过程中 V2区域的水分子的热力学量都与液态水基本相似,所以微分热力学量可以近似为零。

It is noteworthy that there are a lot of hydrogen bond interactions between carboxy groups and water molecules and weak C-H…S hydrogen bonds between the 1,3-dithiocyclohexyls of two adjacent DYM ligans.

另外,在此配位聚合物中,羧基氧、配位水分子氧和晶格水分子氧之间存在大量氢键相互作用,而且,相邻 DYM 配体的 1,3-二硫环已基之间存在弱的 C-H…S 氢键相互作用。

During the moisture adsorption process from oven-dry state to the equilibrium state in 20℃, 60%RH environment, the activation enthalpy of adsorbed water during reorientation increases linearly with adsorption time.

从绝干状态→20℃,60%RH平衡态的水分吸着过程中,吸着水分子在回转取向过程中的活化焓随着吸湿时间呈线性增加,这说明一个吸着水分子与周围木材吸着点之间的氢键结合数的平均值随着吸湿过程的进行逐渐增多,直至达到平衡状态。

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