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101.
S. David Morley Raymond J. Abraham Ian S. Haworth David E. Jackson Martin R. Saunders Jeremy G. Vinter 《Journal of computer-aided molecular design》1991,5(5):475-496
Summary Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved.A simple iterative Hückel pi-electron molecular orbital calculation allows modelling of conjugated systems. Calculated bond lengths and rotational barriers for a series of conjugated hydrocarbons and nitrogen heterocycles are shown to be as accurate as those determined by the MM2 SCF method.Explicit hydrogen-bonding potentials for H-bond acceptor-donor atom pairs have been included to give better hydrogen bond energies and lengths. The van der Waals radii of protonic hydrogens are reduced to 0.5 Å and the energy well depth is increased to 1.0 kcal mol-1.Two new general atom types, N+
sp
2
and O-
sp
3
, have been introduced which allow a wide variety of charged conjugated systems to be studied. A minimum of parameterisation is required, as the new types are easily included in the Hückel scheme which automatically adjusts bond and torsional parameters according to the defined bond-order relationships. 相似文献
102.
Rescaled mean spherical approximation (RMSA) has been used to calculate the structure factor for the aqueous suspension of
polystyrene macroions with the interaction potential taken according to Derjaguin and Landau (1941) and Verwey and Overbeek
(1948) (DLVO) model. The effects of charge over the macroion and size on the surface potential and therefore, the structure
factor have been studied. The breakdown of the DLVO potential with an excess charge over the macroion (⩾800e) has been reported.
The oscillation in the first peak height of structure factor versus wave vector curve with size has been correlated with the
Debye length. 相似文献
103.
104.
Electrochemical oxidation of thio/carbohydrazide and their hydrazone derivatives Benzaldehyde thiocarbohydrazone [BTCH] diacetylene
thiocarbohydrazone [DATCH] have been studied in Brit-ton Robinson buffer in aqueous and nonaqueous media at a glassy carbon
electrode. The effects of pH, sweep rate, concentration, temperature and surfactants have been studied. The complex bis (carbo/thiocabohydrazide) Zn(II) chloride was also subjected to voltammetric analysis in order to understand the reactivity
both in free and metal bound states. The reaction conditions were optimized for the determination of above compounds in micrograms
quantities by differential pulse voltammetry, analytical utility of this investigation is also highlighted. 相似文献
105.
Mark E. Greene 《Surface science》2004,559(1):16-28
The ultra-high vacuum scanning tunneling microscope (UHV-STM) was used to investigate the addition of the 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) radical to the Si(1 0 0) surface. Room temperature studies performed on clean Si(1 0 0)-2 × 1 confirm the proposed binding of the unpaired valence electron associated with the singly occupied molecular orbital (SOMO) of the molecule with a Si dangling bond. A strong bias dependence in the topography of isolated molecules was observed in the range of −2.0 to +2.5 V. Semiempirical and density functional calculations of TEMPO bound to a three-dimer silicon cluster model yield occupied state density isosurfaces below the highest occupied (HOMO) and unoccupied state densities isosurfaces above the lowest unoccupied molecular orbital (LUMO) which trend in qualitative agreement with the bias dependent STM topography. Furthermore, the placement of TEMPO molecules on dangling bonds was controlled with atomic precision on the monohydride Si(1 0 0) surface via electron stimulated desorption of H, demonstrating the compatibility of nitroxyl free radical binding chemistries with nanopatterning techniques such as feedback controlled lithography. 相似文献
106.
The standard view of mechanical adhesive contact is as a competition between a reduction in free energy when surfaces with bonding potential come into contact and an increase in free energy due to elastic deformation that is required to make these surfaces conform. An equilibrium state is defined by an incremental balance between these effects, akin to the Griffith crack growth criterion. In the case of adhesion of biological cells, the molecules that tend to form surface-to-surface bonds are confined to the cell wall but they are mobile within the wall, adding a new phenomenon of direct relevance to adhesive contact. In this article, the process of adhesive contact of an initially curved elastic plate to a flat surface is studied for the case in which the binders that account for adhesion are able to migrate within the plate. This is done by including entropic free energy of the binder distribution in the total free energy of the system. By adopting a constitutive assumption that binders migrate at a speed proportional to the local gradient in chemical potential, the transient growth of an adhesion zone due to binder transport is analyzed. For the case of a plate of very large extent, the problem can be solved in closed form, whereas numerical methods are invoked for the case of a plate of limited extent. Results are presented on the rate of growth of an adhesion zone in terms of system parameters, on the evolution of the distribution of binders and, in the case of a plate of limited extent, on the long-term limiting size of the adhesion zone. 相似文献
107.
对于高温高压下氩等离子体的电离度和物态方程,本文给出了一种基于Thomas-Feimi(TF)统计模型的简化计算新方法:首先将TF模型电离势的数值结果进行函数逼近,给出一个便于数值求解的计算电离度的近似计算方法,并由此计算了局部热动平衡下的氩等离子体在10~1000 eV高温范围内的物态方程.计算结果与国外报道的其他几种理论模型的计算结果均符合很好,与实验值也吻合较好.本文所提出的简单模型也适用于计算混合物物态方程,可以在电磁发射技术领域中的强电离等离子体中有更为广阔的应用前景. 相似文献
108.
Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1∏ of 7LiH
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The reasonable dissociation limit of the second excited singlet state
B1∏ of 7LiH molecule is obtained. The accurate dissociation energy and
equilibrium geometry of the B1\Pi state are calculated using a
symmetry-adapted-cluster configuration--interaction method in full active space. The
whole potential energy curve for the B1∏ state is obtained over the
internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square
fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is
calculated from the ground state to the
B1∏ state and compared with previous theoretical results. The
equilibrium internuclear distance obtained by geometry optimization is found to be
quite different from that obtained by single-point energy scanning under the same
calculation condition. Based on the analytic potential energy function, the harmonic
frequency value of the B1∏ state is estimated. A comparison of the
theoretical calculations of dissociation energies, equilibrium interatomic distances
and the analytic potential energy function with those obtained by previous
theoretical results clearly shows that the present work is more comprehensive and in
better agreement with experiments than previous theories, thus it is an improvement
on previous theories. 相似文献
109.
A simple and rapid method is developed to determine the high acidity and the basicity of solutions by chronopotentiometry with a platinum working electrode. The acidity range from 5.0 mol/l H+ to 1.0 mol/l OH− can be measured by the adjustment of deposition potential and time. The response mechanism to acidity and basicity has been explored. The transition potential plateau in chronopotentiograms is caused from the oxidation of hydrogen adsorbed on electrode surface. 相似文献
110.
Influence of boric acid on the electrochemical deposition of Ni 总被引:1,自引:0,他引:1
M. Šupicová R. Rozik L. Trnková R. Oriňáková M. Gálová 《Journal of Solid State Electrochemistry》2006,10(2):61-68
The electrolytic deposition of Ni onto a paraffin-impregnated graphite electrode from supporting chloride electrolyte (0.5 mol dm−3 NaCl) adjusted to the required pH using dilute HCl is investigated. The effect of electrolyte composition on the Ni electrodeposition
is studied using linear sweep voltammetry in the cathodic region. An elimination voltammetry procedure was applied to evaluate
the polarization curves. The aim of this work was to deduce the mechanism of Ni reduction in the chloride bath as well as
the influence of boric acid on this. Positively-charged NiCl+ ions were found to be the electroactive particles in the Ni reduction mechanism. The strong competition between the NiCl+, Cl− and H+ ions for active sites at the electrode is discussed. Kinetically-controlled adsorption/desorption processes of various species
were also confirmed using elimination voltammetry with a linear scan. The evolution of gaseous hydrogen, catalyzed by the
freshly-deposited Ni, accompanies the electrodeposition process. The presence of boric acid at a sufficiently high concentration
inhibits the deposition of Ni and, at the same time, improves the morphology and brightness, as well as the adhesion of the
deposited Ni.
Elimination voltammetry with a linear scan is an efficient way to evaluate current–potential curves that reflect the electrodeposition
of one-component Ni coatings. By eliminating selected currents, additional interesting and useful information can be obtained
from voltammetric data. 相似文献