Kinetic and thermodynamic control of g-quadruplex folding

A matter of speed: When allowed to fold in a K(+) /poly(ethylene glycol) solution, the guanine?(G)-rich strand of vertebrate telomere DNA forms a parallel/antiparallel G-quadruplex, which is a (3+1) hybrid, within microseconds before slowly transforming into the parallel one within hours. Thus, the conformation that a G-quadruplex initially adopts under physiological conditions may not be the one it adopts at the equilibrium state.     

DFT study of hydrogen storage in Pd-decorated C60 fullerene

Hydrogen storage reactions on Pd-doped C₆₀ fullerene are investigated by using the state-of-the-art density functional theory calculations. The Pd atom prefers to bind at the bridge site between two hexagonal rings, and can bind up to four hydrogen molecules with average adsorption energies of 0.61, 0.45, 0.32, and 0.21 eV per hydrogen molecule. With no metal clustering, the system gravimetric capacities are expected to be as large as 5.8 wt%. While the desorption activation barriers of the complexes nH₂ + Pd–C₆₀ with n = 1 are outside the department of energy (DOE) domain (?0.2 to ?0.6 eV), the desorption activation barriers of the complexes nH₂ + Pd–C₆₀ with n = 2–4 are inside this domain. While the interaction of 1H₂ with Pd + C₆₀ is irreversible at 459 K, the interaction of 2H₂ with Pd + C₆₀ is reversible at 529 K. The hydrogen storage of the irreversible 1H₂ + Pd–C₆₀ and reversible 2H₂ + Pd–C₆₀ interactions are characterised in terms of densities of states, infrared, Raman, and proton magnetic resonance spectra, electrophilicity, and statistical thermodynamic stability.     

Thermodynamics of substituted coumarin VII: Potentiometric and spectrophotometric studies of 1-acetyl-2-(coumarin-iminecarboxamide-3-yl) hydrazine transition metal complexes

The dissociation constant of l-acetyl-2-(coumariniminecarboxamide-3-yl) hydrazine (ACCH) has been determined potentiometrically in 0.1 M KC1 and 40% (v/v) ethanol-water mixture. The stepwise stability constants of the formed complexes of Mn²⁺, Co²⁺, Ni²⁺, Cu²⁺, Zn²⁺ and UO₂ ²⁺ with ACCH have been determined. The stability constants were found to UO₂ ²⁺ > Cu²⁺> Zn²⁺ > Ni²⁺ < CO²⁺ < Mn²⁺. The effect of temperature on the dissociation of ACCH and the stability of its formed complexes were studied. The corresponding thermodynamic functions were also determined and discussed. The spectral data of ACCH were investigated in pure organic solvents as well as in Britton Robinson buffer solutions of varying pH values. The dissociation constant pK^H ₁ of ACCH and the overall stability constants logβ of their complexes were determined in 20% (v/v) ethanol-water mixture at 298K.     

Small-Angle and Wide-Angle X-Ray Scattering Study of Slow Relaxation Following Phase Transitions of New Bolaamphiphiles Based on N-(12-Betainylamino-Dodecane)-octyl β-D-Glucofuranosiduronamide Chloride

In the present study, we investigated the polymorphism and its time-dependence of a new series of bolaamphiphile molecules based on N-(12-Betainylamino-dodecane)-octyl β-D-Glucofuranosiduronamide Chloride. To obtain six members of this series, the length of the main bridging chain and the lateral chain were varied in order to modify the hydrophilic–lipophilic balance. Another chemical modification was to introduce a diacetylenic unit in the middle of the bridging chain to study the influence of the π–π stacking on the supramolecular organization of these molecules. Dry bolaamphiphiles self-organize in supramolecular structures such as lamellar crystalline structure, L_c; lamellar gel structure, L_β′; lamellar fluid structure, L_α; and lamellar isotropic structure, L. Thermal hysteresis of these structures, following phase transitions, are investigated by small-angle and wide-angle X-ray scattering. Once the thermal cycle is accomplished, the system remains in the kinetically stabilized undercooled high-temperature phase at the temperature of 20°C. Subsequently, the time-dependence of the relaxation to the thermodynamically stable phase is followed, and very slow relaxation for a period on the order of hours or days is observed. The study of the polymorphism and the stability of various phases of this new series of bolaamphiphiles—which are issued from natural primary resources (sugar beet and wheat) and thus interesting for potential application in pharmaceutical, cosmetics, or food industry—was undertaken in this work.     

燃气轮机考虑经济性和环保因素的热力分析

主要符号表人，从，C，H年运行小时数对热效率风，i二1，2价格方程的系数Hu燃料低位发热量雷压比c燃料含碳百分比d贴现率，温比CO投资额J单位质量C02罚款Cj年均燃料费M比例系数下标Cth年均运行维修费N电站容量0基准值COE发电成本。运行年限C发电成本E考虑变工况的系数P单位功率价格…最佳值G空气流量马单位能量燃料价格，热效率G，燃料流量产年投资费用率1概述在进行动力机械的循环热力分析时，结合经济因素与环保因素来定量进行，是实际生产的要求，也是热力循环分析的一次创新。本文将以燃气轮机发电机组为例，对此进行首次试探，…     

新的适用于整个热力面的1,1,1,2-四氟乙烷(R134a)跨接状态方程

1前言作者建立了一个新型的符合临界重整化群理论的跨接状态方程，能够描述物质的整个区域热力性质山。鉴于R134a是R12的新的主要替代制冷剂，为了计算其整个区域的热力性质，本文将新跨接状态方程应用于R134a，以便提供一个能在整个区域计算R134a热力性质的状态方程。2新跨接状态方程作者建立了以下型式的新跨接状态方程l‘］：上式中，西方一r一IDZ户一p巾c；，一DI—TD；T—To／T；产为密度；pc为临界密度；T为温度；To为临界温度；矿对比过余Helmholtz自由能；A是Helmholtz自由能。新函数中，a。一30，a，一10；0—0．325和西一…     

Nonconcave Entropies in Multifractals and the Thermodynamic Formalism

We discuss a subtlety involved in the calculation of multifractal spectra when these are expressed as Legendre-Fenchel transforms of functions analogous to free energy functions. We show that the Legendre-Fenchel transform of a free energy function yields the correct multifractal spectrum only when the latter is wholly concave. If the spectrum has no definite concavity, then the transform yields the concave envelope of the spectrum rather than the spectrum itself. Some mathematical and physical examples are given to illustrate this result, which lies at the root of the nonequivalence of the microcanonical and canonical ensembles. On a more positive note, we also show that the impossibility of expressing nonconcave multifractal spectra through Legendre-Fenchel transforms of free energies can be circumvented with the help of a generalized free energy function, which relates to a recently introduced generalized canonical ensemble. Analogies with the calculation of rate functions in large deviation theory are finally discussed. PACS numbers: 05.45.Df, 64.60.Ak, 65.40.Gr     

变比热气体和变比热有离解气体热力学过程的计算

变比热气体和变比热有离解气体热力学过程的计算张世铮，纪军（中国科学院工程热物理研究所北京１０００８０）关键词离解气体；变成分气体；热力学过程１前言在热机和热设备的循环分析、设计计算和实验研究中要求按照工质的真实热力学性质作准确的气动热力学计算。在喷气...     

Low temperature heat capacity of the coordination compound: Nickel(II) nitrate with 4-amine-1,2,4-triazole at temperatures from 11 to 317 K

Low-temperature heat capacity of the coordination compound of nickel(II) nitrate with 4-amine-1,2,4-triazole was measured in the temperature range from 11 to 317 K using a computerized vacuum adiabatic calorimeter. The thermodynamic functions have been derived from the smoothed experimental data over the whole temperature interval covered and at standard conditions. At 298.15 K, the heat capacity is 574.7±1.2 J K^-1 mol^-1, the entropy is 599.2±1.2 J K^-1 mol^-1, the enthalpy is 91070±200 J mol^-1, and the reduced Gibbs energy is 293.7±1.2 J K^-1 mol^-1. The results on C_p(T) were compared with those for Cu(NH₂trz)₃(NO₃)₂·0.5H₂O. It was revealed that the slope of the curve dC_p/dT (T) changes essentially for both compounds at 110-120 K. It implies that additional degrees of freedom appear in the heat capacity at these temperatures.This revised version was published online in November 2005 with corrections to the Cover Date.