893 resultados para intermolecular forces
Resumo:
This paper presents research which examined perceptions on the future of work in Queensland. It highlights the major drivers of change including: changing technology, demographics, increasing globalisation and economic shifts. Focus groups were conducted and findings show that Queensland businesses are acutely aware of the coming changes, but are less certain about how to respond. Current good practices plus recommendations for the future - particularly the lead role government and industry bodies need to play - are discussed. These recommendations will support Queensland businesses to thrive and adapt to the forces shaping work in this changing regional economy.
Resumo:
The interactions of benzo-15-crown-5, dibenzo-18-crown-6, and dibenzo-24-crown-8 with 2,3-dichloro-5,6-dicyano- 1,4-benzoquinone have been studied in methylene chloride by using spectroscopic methods. These crown ethers from 1:l molecular complexes with the acceptor. The magnitudes of association constants and thermodynamic parameters of complexation are indicative of cooperative interaction of oxygens with the acceptor.
Resumo:
This thesis studies the intermolecular interactions in (i) boron-nitrogen based systems for hydrogen splitting and storage, (ii) endohedral complexes, A@C60, and (iii) aurophilic dimers. We first present an introduction of intermolecular interactions. The theoretical background is then described. The research results are summarized in the following sections. In the boron-nitrogen systems, the electrostatic interaction is found to be the leading contribution, as 'Coulomb Pays for Heitler and London' (CHL). For the endohedral complex, the intermolecular interaction is formulated by a one-center expansion of the Coulomb operator 1/rab. For the aurophilic attraction between two C2v monomers, a London-type formula was derived by fully accounting for the anisotropy and point-group symmetry of the monomers.
Resumo:
Both short-range and long-range intermolecular interaction energies between two aromatic hydrocarbon molecules, both in their ground state, separated by a range of interplanar distances of 3 ∼ 4 Aring, are estimated using the standard perturbation theory. The results show that aromatic hydrocarbons can form weak sandwich dimers with larger separation between them than is normally believed in their excimers. The non-sandwich form of dimer in which the long in-plane axes of the monomers are parallel and their short in-plane axes inclined, represents an unstable orientation because this form can pass to the perfect sandwich form without an energy barrier.
Resumo:
A mechanics based linear analysis of the problem of dynamic instabilities in slender space launch vehicles is undertaken. The flexible body dynamics of the moving vehicle is studied in an inertial frame of reference, including velocity induced curvature effects, which have not been considered so far in the published literature. Coupling among the rigid-body modes, the longitudinal vibrational modes and the transverse vibrational modes due to asymmetric lifting-body cross-section are considered. The model also incorporates the effects of aerodynamic forces and the propulsive thrust of the vehicle. The effects of the coupling between the combustion process (mass variation, developed thrust etc.) and the variables involved in the flexible body dynamics (displacements and velocities) are clearly brought out. The model is one-dimensional, and it can be employed to idealised slender vehicles with complex shapes. Computer simulations are carried out using a standard eigenvalue problem within h-p finite element modelling framework. Stability regimes for a vehicle subjected to propulsive thrust are validated by comparing the results from published literature. Numerical simulations are carried out for a representative vehicle to determine the instability regimes with vehicle speed and propulsive thrust as the parameters. The phenomena of static instability (divergence) and dynamic instability (flutter) are observed. The results at low Mach number match closely with the results obtained from previous models published in the literature.
Resumo:
This paper reports the basic design of a new six component force balance system using miniature piezoelectric accelerometers to measure all aerodynamic forces and moments for a test model in hypersonic shock tunnel (HST2). Since the flow duration in a hypersonic shock tunnel is of the order of $1$ ms, the balance system [1] uses fast response accelerometers (PCB Piezotronics; frequency range of 1-10 kHz) for obtaining the aerodynamic data. The alance system has been used to measure the basic aerodynamic forces and moments on a missile shaped body at Mach $8$ in the IISc hypersonic shock tunnel. The experimentally measured values match well with theoretical predictions.
Resumo:
Calculations are reported on the interaction energies in the dimer, the excimers, and the dimer ions of ethylene. The various a- and u-electron terms for different conformations of the dimeric species are determined by using the exchange perturbation method. The results predict that the singlet excimer and the dimer cation are stable primarily because of the large magnitude of the exciton-resonance and charge-resonance terms, respectively, while the neutral dimer, the triplet excimer, and the dimer anion are weakly stable. The variations of the various energy terms with conformations suggest that these dimeric species cannot have identifical structure.
Resumo:
The reaction of the title complexes (FIG. 1) with N-bromosuccinimide or bromine in chloroform yields isomeric bromo complexes on substitution of the γ-CH carbon proton by bromine. The brominated products have been characterised by ir, pmr, electronic absorption spectra, conductivity and magnetic susceptibility measurements. The linkage isomerisation of the brominated products in chloroform has been shown to depend on the diamine residue.
Resumo:
The potential energy curve of the He2+2 system dissociating into two He+ ions is examined in terms of the electronic force exerted on each nucleus as a function of the internuclear separation. The results are compared with the process of bond-formation in H2 from the separated atoms.
Resumo:
The environmcnl exerts an important inJuence on the pefirmance of space systems. A brief rel'iew of mo.s/ of the studies, pre.~ented over the past eightem years, relating to the influence ar7d the possible utilization of thc solar radiation pressure &d aero&namic forces, with particular reference to attitude dynamics and control qf satellites is presented here. The semi-passive stabilizers employing rhese forces show p~qmise of long life, low power and economic sjsfems, which though slower in response, compare we1I wit11 the octiw coi~trollers. It is felt that mud more attention is necessary to the actual implema~tution of these ideas and devices: some of which me quite ingenious und unique.
Resumo:
We offer a procedure for evaluating the forces exerted by solitons of weak-coupling field theories on one another. We illustrate the procedure for the kink and the antikink of the two-dimensional φ4 theory. To do this, we construct analytically a static solution of the theory which can be interpreted as a kink and an antikink held a distance R apart. This leads to a definition of the potential energy U(R) for the pair, which is seen to have all the expected features. A corresponding evaluation is also done for U(R) between a soliton and an antisoliton of the sine-Gordon theory. When this U(R) is inserted into a nonrelativistic two-body problem for the pair, it yields a set of bound states and phase shifts. These are found to agree with exact results known for the sine-Gordon field theory in those regions where U(R) is expected to be significant, i.e., when R is large compared to the soliton size. We take this agreement as support that our procedure for defining U(R) yields the correct description of the dynamics of well-separated soliton pairs. An important feature of U(R) is that it seems to give strong intersoliton forces when the coupling constant is small, as distinct from the forces between the ordinary quanta of the theory. We suggest that this is a general feature of a class of theories, and emphasize the possible relevance of this feature to real strongly interacting hadrons.
Resumo:
The ultrafast vibrational phase relaxation of O–H stretch in bulk water is investigated in molecular dynamics simulations. The dephasing time (T2) of the O–H stretch in bulk water calculated from the frequency fluctuation time correlation function (Cω(t)) is in the range of 70–80 femtosecond (fs), which is comparable to the characteristic timescale obtained from the vibrational echo peak shift measurements using infrared photon echo [W.P. de Boeij, M.S. Pshenichnikov, D.A. Wiersma, Ann. Rev. Phys. Chem. 49 (1998) 99]. The ultrafast decay of Cω(t) is found to be responsible for the ultrashort T2 in bulk water. Careful analysis reveals the following two interesting reasons for the ultrafast decay of Cω(t). (A) The large amplitude angular jumps of water molecules (within 30–40 fs time duration) provide a large scale contribution to the mean square vibrational frequency fluctuation and gives rise to the rapid spectral diffusion on 100 fs time scale. (B) The projected force, due to all the atoms of the solvent molecules on the oxygen (FO(t)) and hydrogen (FH(t)) atom of the O–H bond exhibit a large negative cross-correlation (NCC). We further find that this NCC is partly responsible for a weak, non-Arrhenius temperature dependence of the dephasing rate.
Resumo:
Overview: - The sharing economy unlocks a previously unused value of goods and labour, and causes disruption in established industries. - The pattern of disruption is similar regardless of the industry that's impacted. While the initial phases of disruption are transformational for many (e.g. lost jobs), often the industries end up stronger than before they were before the disruption. - Due to different in setting, upholding and enforcing standards, it is hard to assess the regulatory trade-offs. Safety, labour relations and social fairness are important factors to consider across the industry.
Resumo:
The structural determinants of the binding affinity of linear dicationic molecules toward lipid A have been examined with respect to the distance between the terminal cationic functions, the basicity, and the type of cationic moieties using a series of spermidine derivatives and pentamidine analogs by fluorescence spectroscopic methods, The presence of two terminal cationic groups corresponds to enhanced affinity, A distinct sigmoidal relationship between the intercationic distance and affinity was observed with a sharp increase at 11 Angstrom, levelling off at about 13 Angstrom. The basicity (pK) and nature of the cationic functions are poor correlates of binding potency, since molecules bearing primary amino, imidazolino, or guanido termini are equipotent, The interaction of pentamidine, a bisamidine drug, with lipid A, characterized in considerable detail employing the putative intermolecular excimerization of the drug, suggests a stoichiometry of 1:1 in the resultant complex, The binding is driven almost exclusively by electrostatic forces, and is dependent on the ionization states of both lipid A and the drug, Under conditions when lipid A is highly disaggregated, pentamidine binds specifically to bis-phosphoryl- but not to monophosphoryl-lipid A indicating that both phosphate groups of lipid A are necessary for electrostatic interactions by the terminal amidininium groups of the drug, Based on these data, a structural model is proposed for the pentamidine-lipid A complex, which may be of value in designing endotoxin antagonists from first principles.