The accuracy of approximate methods for calculating linear optical spectra depends on many variables. In this study, we fix most of these parameters to typical values found in photosynthetic light-harvesting complexes of plants and determine the accuracy of approximate spectra with respect to exact calculation as a function of the energy gap and interpigment coupling in a pigment dimer. We use a spectral density with the first eight intramolecular modes of chlorophyll a and include inhomogeneous disorder for the calculation of spectra. We compare the accuracy of absorption, linear dichroism, and circular dichroism spectra calculated using the Full Cumulant Expansion (FCE), coherent time-dependent Redfield (ctR), and time-independent Redfield and modified Redfield methods. As a reference we use spectra calculated with the Exact Stochastic Path Integral Evaluation method. We find the FCE method to be the most accurate for the calculation of all spectra. The ctR method performs well for the qualitative calculation of absorption and linear dichroism spectra when pigments are moderately coupled (∼15 cm-1), but ctR spectra may differ significantly from exact spectra when strong interpigment coupling (>100 cm-1) is present. The dependence of the quality of Redfield and modified Redfield spectra on molecular parameters is similar, and these methods almost always perform worse than ctR, especially when the interpigment coupling is strong or the excitonic energy gap is small (for a given coupling). The accuracy of approximate spectra is not affected by resonance with intramolecular modes for typical system-bath coupling and disorder values found in plant light-harvesting complexes.
Students often regard laboratory instruments as ‘black boxes’ which generate results, without understanding their principles of operation. This lack of understanding is a concern because the correct interpretation of analytical results and the limitations thereof is invariably based on an understanding of the mechanism of measurement. Moreover, a number of tertiary institutions in Africa have very limited resources and access to laboratory equipment, including that related to the field of photonics, which prevents students from acquiring hands-on practical experience. We address both of these challenges by describing how students can assemble a novel, low-cost spectrophotometer, called the SpecUP, which can then be used in a range of experiments. The same kind of information can be generated as that obtained with costly commercial spectrophotometers (albeit of a lower quality). With the SpecUP, students also have the opportunity to vary instrumental parameters and to observe the effects these changes have on their experimental results, allowing for enquiry-based learning of spectroscopic principles. The results obtained for some chemistry-related spectrophotometric experiments are described for each of the two operational modes of the SpecUP, although the instrument can be applied in fields ranging from physics to biochemistry.
Die waarde van hul leer stimuleer kommersiële boerdery met verskeie spesies van die Crocodilia. Oorlewings- en groeivermoë van krokodilbroeilinge hou verband met hul geboortemassa. Daar bestaan ’n positiewe verband tussen broeilinggrootte en eiergrootte van verskeie spesies van die Crocodilia. Krokodileiers se grootte word dikwels nie gemeet voordat hulle uitbroei nie. Die doel van hierdie studie was om ’n model te skep waarmee die volume van individuele Nylkrokodileiers geskat kan word nadat hulle uitgebroei het en die dop gebreek is, sodat die verband tussen eiervolume en broeilingmassa op ’n individuele basis bestudeer kan word sonder dat die grootte van eiers gemeet is voordat hulle uitbroei. Onvrugbare eiers is in sy-aansig gefotografeer, met een pool na onder en die ander na bo en ’n skaal op die vlak van fokus. Hul volume is met waterverplasing gemeet (verplasingsvolume). ’n Rekenaarprogram wat vir die doel geskryf is, is gebruik om die fotobeelde te meet. Die program het die eierbeeld regop gedraai en die posisie van die poolas bepaal sonder om die boonste pool se posisie in ag te neem. Die lengte van verskeie dwarsdeursnitte (loodreg op die poolas) is gemeet, en die volume van die eier bereken deur die funksie wat die horison van die eier op die poolas beskryf te integreer (berekende volume). Die beste modelle is bepaal om die berekende volume te skat deur gebruik te maak van inligting beperk tot verskillende afstande van die onderste pool in die rigting van die boonste te gebruik, en vir eiers met verskillende polariteit. Die modelle is daarna gebruik om die volumes van 138 eiers waarvan 15%, 20%, 25% en 30% van elke eierbeeld, van die boonste pool in die rigting van die onderste, gemaskeer is. Deur analise van die gemaskeerde fotobeelde kan die volume van eiers met volumes van 60 ml tot 135 ml met 95% vertroue binne 4.57 ml van die werklike voorspel word. Hierdie studie skep die moontlikheid om die volume van uitgebroeide Nylkrokodileiers te skat. Variasie in Nylkrokodille se geboortemassa van groter as 7.72% kan met 95% vertroue geïdentifi seer word vir broeilinge uit eiers met ’n geskatte volume van 60 ml, terwyl die presisie verbeter tot ’n variasie groter as 3.40% vir broeilinge uit eiers met ’n geskatte volume van 135 ml.
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