This study employs mixed quantum-classical dynamics (MQCD) formalism to evaluate the linear electronic dipole moment time correlation function (DMTCF) in which a Morse oscillator serves to model the associated vibrations in a mixed quantum-classical (MQC) environment. While the main purpose of this work is to study the applicability of MQCD formalism to anharmonic systems in condensed phase, approximate schemes to physically evaluate the mathematically divergent integrals have been developed in order to deal with the essential singularities that arise while evaluating the Morse oscillator canonical partition function and the DMTCF in MQC systems in the classical limit. The motivation for numerically and analytically evaluating these divergent integrals is that a partition function of any system should lead to a finite value at any temperature and therefore this divergence is unphysical. Additionally, since a partition function is to signify the number of accessible states to the system at hand, divergent results are not physically acceptable. As such, straightforward approximate analytic expressions, at different levels of rigor, for both the classical Morse oscillator partition function and the DMTCF in MQC systems are derived, for the first time. Calculations of Morse oscillator partition function values using different approaches at various temperatures for CO, HCl, and I(2) molecules, showing good results, are presented to test the expressions derived herein. It is found that this divergence, due to singularity, diminishes upon lowering the temperature and only arises at high temperatures. The gradual diminishing of the singularity upon lowering the temperature is sensible since the Morse potential fits the parabolic potential at low temperatures. Model calculations and discussion of the DMTCF and linear absorption spectra in MQC systems using the molecular constants of CO molecule are provided. The linear absorption lineshape is derived by two methods, one of which is asymptotic expansion. 相似文献
We have developed a new method for a fast and precise analysis of circle-to-circle amplification (C2CA) product for specific gene detection by microchip electrophoresis. In this method, we have added a new enzymatic step to the C2CA reaction, which could be carried out isothermally at 37 degrees C. Compared to the original single-stranded DNA, the double-stranded DNA that is produced by this enzymatic reaction is more reliable for analysis by microchip electrophoresis. C2CA product was detected within 55 s with high reproducibility by this method which was successfully applied to the detection of 10-ng genomic DNA of the pathogenic bacteria Vibrio. cholerae within 110 s. Purification was found to be an indispensable step for the analysis of the C2CA product of genomic DNA samples. 相似文献
There is well known classical Theorem of Fejér [2] on determination of jump of a function of the classV1. This Theorem has been generalized for different method of summability by various mathematicians in the classVt only. In this paper we extend the Theorem of Fejér and of Siddiqi [3] to the strictly larger classVp (1<p<∞). 相似文献
Facile syntheses of pyrazole, pyridine, pyrimidine and pyrazolo[3,4-d]pyrimidine derivatives have been achieved by the reaction of β-enamino nitrile 2a with hydrazines, phenyl isothiocyanate, thiourea and active methylene reagents. The β-enamino ketone 2e with the same reagents affords 3,5-dimethyl heterocyclic ring systems. 相似文献
Polyethylene oxide (PEO)–potassium hydroxide (KOH)-based alkaline solid polymer electrolyte films have been prepared by using
methanol as solvent. The highest room temperature ionic conductivity of (2.1 ± 0.5) × 10−8 S cm−1 was achieved for the composition of 70 wt% PEO:30 wt% KOH. The addition of plasticizer, ethylene carbonate, propylene carbonate,
or polyethylene glycol to the highest conductivity of PEO–KOH system helps to increase the ambient ionic conductivity to the
order of 10−6–10−4 S cm−1. The log σ vs 1/T plot of PEO–KOH showed a small conductivity decrease at 50–60 °C range. The small decrease and the hysteresis that occur
during the heating–cooling cycle was overcome by the presence of the plasticizer. X-ray diffraction observation supports the
conductivity results. 相似文献
The dynamic characteristic of bone is its ability to remodel itself through mechanobiological responses. Bone regeneration is triggered by mechanical cues from physiological activities that generate structural strain and cause bone marrow movement. This phenomenon is crucial for bone scaffold when implanted in the cancellous bone as host tissue. Often, the fluid movement of bone scaffold and cancellous bone is studied separately, which does not represent the actual environment once implanted. In the present study, the fluid flow analysis properties of bone scaffold integrated into the cancellous bone at different skeletal sites are investigated. Three types of porous bone scaffolds categorized based on pore size configurations: 1 mm, 0.8 mm and hybrid (0.8 mm interlaced with 0.5 mm) were used. Three different skeletal sites of femoral bone were selected: neck, lateral condyle and medial condyle. Computational fluid dynamics was utilized to analyze the fluid flow properties of bone scaffold integrated cancellous bone. The results of this study reveal that the localization and maximum value of shear stress in an independent bone scaffold are significantly different compared to the bone scaffold integrated with cancellous bone by about 160% to 448% percentage difference. Low shear stress and high permeability were found across models that have higher Tb.Sp (trabecular separation). Specimen C and femoral lateral condyle showed the highest permeability in their respective category.