Raman investigations of collective vibrational motions in van der Waals liquids

1985 ◽  
Vol 63 (7) ◽  
pp. 2047-2053 ◽  
Author(s):  
S. Bratos ◽  
G. Tarjus
Keyword(s):  
Experimental Data ◽  
Raman Spectra ◽  
Van Der Waals ◽  
Zero Order ◽  
Partially Coherent ◽  
Present Context

Recent investigations of collective vibrational motions in pure van der Waals liquids and in their isotopic mixtures are reviewed. Experimental data are enumerated first. The theory is presented later, separately, for non-composite and composite bands of both isotropic and anisotropic Raman spectra. It is shown that isotropic Raman processes are partially coherent and contain information about collective vibrational motions in liquids. In turn, anisotropic Raman processes are incoherent in the zero-order description and their study is less important in the present context.

Quantitative Analysis of Raman Spectra in Si/SiGe Nanostructures

2013 ◽  
Vol 1510 ◽  
Author(s):  
Selina Mala ◽  
Leonid Tsybeskov ◽  
Jean-Marc Baribeau ◽  
Xiaohua Wu ◽  
David J. Lockwood
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Quantitative Analysis ◽  
Raman Spectra ◽  
Instrumental Response ◽  
Sample Surface ◽  
Stray Light ◽  
Raman Signal ◽  
Longitudinal Acoustic ◽  
Local Sample

ABSTRACTWe present comprehensive quantitative analysis of Raman spectra in two-(Si/SiGe superlattices) and three-(Si/SiGe cluster multilayers) dimensional nanostructures. We find that the Raman spectra baseline is due to the sample surface imperfection and instrumental response associated with the stray light. The Raman signal intensity is analyzed, and Ge composition is calculated and compared with the experimental data. The local sample temperature and thermal conductivity are calculated, and the spectrum of longitudinal acoustic phonons is explained.

scholarly journals Phase Transition and Polymerization of Acetonitrile under High Pressure

2014 ◽  
Vol 70 (a1) ◽  
pp. C763-C763
Author(s):  
Haiyan Zheng ◽  
Kuo Li ◽  
George Cody ◽  
Chris Tulk ◽  
Jamie Molaison ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Reaction Mechanism ◽  
Neutron Diffraction ◽  
Raman Spectra ◽  
Hydrogen Transfer ◽  
Layer Structure ◽  
Van Der Waals ◽  
Orthorhombic Phase ◽  
Organic Polymer

Successful application of high pressure on synthesis of organic polymer, including the conducting polymer and super hard materials depends on the knowledge of reaction mechanism. The evolution of crystal structure under high pressure especially the structure close to transition pressure is crucial to conclude the reaction mechanism. Nitriles represent a large class of interstellar molecules and are the potential source of amino acids. Understanding its behavior at extreme conditions has gained increasing attention recently. Acetonitrile (CH3CN), the simplest organic compound with C≡N triple bond, can act as a model system for studying the pressure induced polymerization. The phase transition of acetonitrile under high pressure has been studied extensively.[1-3] However, it is still controversial and there is no any detailed discussion about its polymerization mechanism under high pressure. Here, we report the in-situ high pressure Raman spectra and powder neutron diffraction results on CD3CN, which indicates a minor phase transition at 5 GPa. The neutron diffraction shows that CD3CN keeps the orthorhombic phase from 1.66 GPa to 20.58 GPa which is very close to the reaction pressure. The week hydrogen bonding CD...N arranges the molecule into 3-dimensional framework which can be treated as two sets of diamond like structures interpenetrating with each other. Interestingly, the observed N...D distance is 1.984 Å at 20.58 GPa, shorter than the van der Waals distance of N...H (2.75 Å) by 28%. The van der Waals separation is often taken as a reference distance for the molecular instability. Thus, a hydrogen transfer process during the polymerization can be concluded. This deduction is also supported by the solid state NMR and FTIR results of the recovered polymerized CH3CN (p-CH3CN) from high pressure. In addition, the atomic pair distribution function and Raman spectra indicate the p-CD3CN or p-CH3CN has a random packed layer structure with nano-graphene lattice.

Symmetry Coordinates and Tentative Force Field Analysis of a PMo12O40 Model with the Keggin Structure

1976 ◽  
Vol 31 (12) ◽  
pp. 1589-1600 ◽  
Author(s):  
Lennart Lyhamn ◽  
S. J. Cyvin ◽  
B. N. Cyvin ◽  
J. Brunvoll
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Force Constant ◽  
Raman Spectra ◽  
Vibrational Analysis ◽  
Field Analysis ◽  
Infrared And Raman Spectra ◽  
Symmetry Coordinates ◽  
Force Field Analysis ◽  
Complex Ion

Abstract A complete vibrational analysis is performed for the 53 atomic PMo12O40 model of Td symmetry. The symmetry coordinates are classified into those of (a) ligand vibrations, (b) framework-ligand couplings, (c) framework vibrations, and (d) interligand vibrations. Simple valence force fields are estimated, and the influence of inclusion of redundancies on the calculated frequencies and symmetry force constants is investigated. Comments are made on calculated symmetry force constant values up to 345 mdyne/Å. Vibrational frequencies are calculated for the Mo3O7 and Mo3O13 units and for the PMo12O403- complex ion. For the latter compound the calculated values are compared with experimental data from infrared and Raman spectra.

Simple Semiempirical Method of Calculating van der Waals Interactions in Thin Films from Lifshitz Theory

1976 ◽  
Vol 31 (12) ◽  
pp. 1584-1588 ◽  
Author(s):  
Chr. St. Vassilieff ◽  
I. B. Ivanov
Keyword(s):  
Experimental Data ◽  
Thin Films ◽  
Empirical Formula ◽  
Van Der Waals ◽  
Semiempirical Method ◽  
Simple Expression ◽  
Van Der Waals Interactions ◽  
Dispersion Dependence ◽  
Satisfactory Accuracy ◽  
Lifshitz Theory

AbstractThe influence of different representations of the dispersion dependence ε (i ξ) on calculating van der Waals interactions from Lifshitz theory is studied. It is shown that with satisfactory accuracy ε (i ξ) can be described by means of Krupp's empirical formula [ε (i ξ) -1]/[ε (i ξ) +1] = a · exp(-b ξ). Making use of that formula a simple expression for the Hamaker function A (h, T) is obtained. Numerical calculations are carried out, the results being compared with those of other authors and with experimental data.

Rule of Thumb Modelling of Biofilm Reactors

1990 ◽  
Vol 22 (1-2) ◽  
pp. 405-418 ◽  
Author(s):  
S. Elmaleh
Keyword(s):  
Experimental Data ◽  
Computer Simulation ◽  
Complex Systems ◽  
Flow Pattern ◽  
Zero Order ◽  
Design Tool ◽  
Rule Of Thumb ◽  
Biofilm Reactors ◽  
Number Of Species ◽  
Operational Variables

Biofilm reactors are very complex systems, the modelling of which requires sophisticated kinetic relationships concerning the highest number of species in reaction and computer simulation. In fact, the process engineer needs a rule of thumb method able to predict the output variables after modification of the operational variables. Such a “simplissime” model is derived by considering a plate reactor coated with a biofilm through which the substrates are diffusion transported and eliminated with a zero order intrinsic reaction. When the liquid-biofilm resistance is neglected, conversion depends on one parameter only, the meaning of which can be displayed. Moreover, in many cases, the flow pattern influence can be neglected. This “simplissime” model was shown accurate enough in fitting various experimental data and it can even be used as a design tool.

scholarly journals Raman Spectroscopy and Statistical Analysis of the Silicate Species and Group Connectivity in Cesium Silicate Glass Forming System

2015 ◽  
Vol 2015 ◽  
pp. 1-15 ◽  
Author(s):  
Armenak Osipov ◽  
Leyla Osipova ◽  
Rimma Zainullina
Keyword(s):  
Experimental Data ◽  
Raman Spectroscopy ◽  
Statistical Analysis ◽  
Raman Spectra ◽  
Dynamic Equilibrium ◽  
Structural Units ◽  
Melt Temperature ◽  
Deconvolution Analysis ◽  
Glass Forming ◽  
Increasing Temperature

The Raman spectra of x%Cs2O-(100 − x)%SiO2 (x=17, 22, 27, 33, and 37 mol%) glasses and melts were measured in the temperature range of 293 to 1553 K. The concentrations of the Qn species were calculated as a function of the composition and temperature based on the deconvolution analysis of the spectra. It was found that a dynamic equilibrium among structural units in the melts with x>17 mol% can be described by disproportionation reaction Q3⇔Q4+Q2. The enthalpy of this reaction was found to be equal to 32 ± 6, 43 ± 8, 56 ± 10, and 52 ± 9 for x=22, 27, 33, and 37 mol%, respectively. The nonideal entropy of mixing (ΔSmix) depends on the melt temperature and increases almost linearly with increasing temperature. The Qn, Q2–Q2, and Qn,ijkl distributions with x ranging from 0 to 55 mol% were modeled using experimental data for the concentrations of the Qn units.

Phonon Dispersion in ZnSe

1972 ◽  
Vol 50 (21) ◽  
pp. 2596-2604 ◽  
Author(s):  
J. C. Irwin ◽  
J. LaCombe
Keyword(s):  
Experimental Data ◽  
Theoretical Model ◽  
Specific Heat ◽  
Single Crystals ◽  
Raman Spectra ◽  
Density Of States ◽  
Brillouin Zone ◽  
Critical Points ◽  
Phonon Dispersion ◽  
Zone Boundary

Second-order Raman spectra have been obtained from oriented single crystals of ZnSe. The spectra have been interpreted and the results have been used to determine the zone boundary frequencies at the critical points X, L, and W. The resulting set of frequencies are consistent with known polarization selection rules and with a theoretical model. The frequencies in turn serve to determine the parameters in the theoretical model and the resulting model has been used to calculate the phonon dispersion throughout the Brillouin zone, the density of states, and the specific heat. The results are compared to the small amount of experimental data that is available.

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