System peaks in chip electrophoresis

This work investigates the behavior of system peaks in chip electrophoresis. The aim of this work was to propose a suitable separation environments with regard to the position and number of system peaks. In the theoretical introduction we first deal with processes taking place in the separation of proteins by SDS-PAGE method, its miniaturization and provide an overview of current application of this method. Then there is briefly summarized the issue of system zones. System peaks were observed in the three separation systems. The behavior of the system zones was first investigated theoretically in PeakMaster program and results were then verified experimentally by means of Agilent 2100 Bionalyzer. In the experiments there was recorded larger number of system peaks than should correspond to the theoretical composition of the systems. Due to this fact it was not possible to fully identify the theoretical results from PeakMaster with the results from real experiments

Teoretické studium vlastností materiálů MOF (Metal Organic Framework)

Mikroporézní materiály označované jako Metal-Organic Frameworks (MOFs), v českém jazyce někdy též nazývané "mikroporézní koordinační polymery", obsahující koordinačně nesaturované (cus) kovové ionty, vykazují velice dobré adsorpční vlastnosti pro sirné aromatické sloučeniny. V současné době probíhá výzkum zabývající se možnou aplikací materiálů MOF pro separaci látek obsahujících síru ze směsi uhlovodíků. Tato diplomová práce shrnuje výsledky teoretického zkoumání procesu adsorpce thiofenu, dibenzothiofenu (DBT) a toluenu na CPO-27(X) a CuBTC koordinačních polymerech a na NaY zeolitu (s Si/Al poměrem 2.7:1). Spolehlivost výpočetních metod byla testována na malých klastrových modelech imitujících koordinačně nesaturovaná místa v CPO-27 materiálu. Interakční energie získané pomocí DFT metod byly porovnány s přesnými CCSD(T)/CBS výpočty. Výsledky z periodických DFT výpočtů provedených s nelokálním vdW-DF2 funkcionálem popisujícím disperzní interakce byly použity pro interpretaci experimentálních výsledků naměřených na spolupracujícím experimentálním pracovišti. Interakční energie počítané pro malé pokrytí thiofenu na CPO-27(X), kde X je Cu, Zn, Mg, Co nebo Ni, se zvyšují v pořadí Zn2+ < Cu2+ < Mg2+ < Co2+ < Ni2+ , což odpovídá experimentálním výsledkům. Adsorpce v CPO-27(X) je řízena především dvěma...Metal-Organic Frameworks (MOFs) with coordinatively unsaturated sites (cus's) have shown very good adsorption properties for Sulphur-containing aromatic compounds. One of the promising applications of MOFs currently under investigation is their use in the separation of sulphur-containing compounds from various hydrocarbons. A theoretical investigation of thiophene, dibenzothiophene (DBT) and toluene adsorption on CPO-27(X) and CuBTC MOFs, and NaY zeolite (Si/Al ratio 2.7:1) is presented. The reliability of the method was tested on the small cluster models mimicking the coordinatively unsaturated sites in CPO-27 MOF with respect to the CCSD(T/CBS benchmark calculations. The results of periodic DFT calculations employing vdW-DF2 functional accounting for the dispersion interactions obtained herein were used for the interpretation of experimental results obtained by experimental co-workers. At low coverages, the interaction energies calculated for thiophene adsorbed on CPO- 27(X), where X is Cu, Zn, Mg, Co, and Ni, are increasing in order Zn2+ < Cu2+ < Mg2+ < Co2+ < Ni2+ , which is in good agreement with the experimental data. The adsorption in CPO-27(X) is driven mainly by two factors: (i) an electrostatic interaction between X2+ cus site of CPO- 27(X) and Sulphur atom on thiophene , and (ii)...Department of Physical and Macromolecular ChemistryKatedra fyzikální a makromol. chemieFaculty of SciencePřírodovědecká fakult

Theoretical Investigation of Metal Oraganic Frameworks

Metal-Organic Frameworks (MOFs) with coordinatively unsaturated sites (cus's) have shown very good adsorption properties for Sulphur-containing aromatic compounds. One of the promising applications of MOFs currently under investigation is their use in the separation of sulphur-containing compounds from various hydrocarbons. A theoretical investigation of thiophene, dibenzothiophene (DBT) and toluene adsorption on CPO-27(X) and CuBTC MOFs, and NaY zeolite (Si/Al ratio 2.7:1) is presented. The reliability of the method was tested on the small cluster models mimicking the coordinatively unsaturated sites in CPO-27 MOF with respect to the CCSD(T/CBS benchmark calculations. The results of periodic DFT calculations employing vdW-DF2 functional accounting for the dispersion interactions obtained herein were used for the interpretation of experimental results obtained by experimental co-workers. At low coverages, the interaction energies calculated for thiophene adsorbed on CPO- 27(X), where X is Cu, Zn, Mg, Co, and Ni, are increasing in order Zn2+ < Cu2+ < Mg2+ < Co2+ < Ni2+ , which is in good agreement with the experimental data. The adsorption in CPO-27(X) is driven mainly by two factors: (i) an electrostatic interaction between X2+ cus site of CPO- 27(X) and Sulphur atom on thiophene , and (ii)..

System peaks in chip electrophoresis

Práce se zabývá systémovými píky v proteinové čipové elektroforéze. Cílem práce bylo navrhnout vhodná separační prostředí s ohledem na pozice a počty systémových píků. Teoretický úvod se věnuje procesům odehrávajícím se při separaci proteinů metodou SDS-PAGE, její miniaturizaci a podává přehled současných aplikací této metody. Dále je stručně shrnuta problematika systémových zón. Systémové píky byly sledovány ve třech separačních systémech. Chování systémových zón bylo nejprve vyšetřeno teoreticky v programu PeakMaster a získané výsledky byly ověřeny experimentálně na přístroji Agilent 2100 Bioanalyzer. V experimentech byl zaznamenán větší počet systémových píků, než odpovídalo teoretickému složení systémů. Vzhledem k této skutečnosti nebylo možné zcela ztotožnit výsledky PeakMasteru s reálnými experimenty.This work investigates the behavior of system peaks in chip electrophoresis. The aim of this work was to propose a suitable separation environments with regard to the position and number of system peaks. In the theoretical introduction we first deal with processes taking place in the separation of proteins by SDS-PAGE method, its miniaturization and provide an overview of current application of this method. Then there is briefly summarized the issue of system zones. System peaks were observed in the three separation systems. The behavior of the system zones was first investigated theoretically in PeakMaster program and results were then verified experimentally by means of Agilent 2100 Bionalyzer. In the experiments there was recorded larger number of system peaks than should correspond to the theoretical composition of the systems. Due to this fact it was not possible to fully identify the theoretical results from PeakMaster with the results from real experiments.Katedra fyzikální a makromol. chemieDepartment of Physical and Macromolecular ChemistryPřírodovědecká fakultaFaculty of Scienc

System peaks in chip electrophoresis

This work investigates the behavior of system peaks in chip electrophoresis. The aim of this work was to propose a suitable separation environments with regard to the position and number of system peaks. In the theoretical introduction we first deal with processes taking place in the separation of proteins by SDS-PAGE method, its miniaturization and provide an overview of current application of this method. Then there is briefly summarized the issue of system zones. System peaks were observed in the three separation systems. The behavior of the system zones was first investigated theoretically in PeakMaster program and results were then verified experimentally by means of Agilent 2100 Bionalyzer. In the experiments there was recorded larger number of system peaks than should correspond to the theoretical composition of the systems. Due to this fact it was not possible to fully identify the theoretical results from PeakMaster with the results from real experiments

Adsorptive desulfurization with CPO-27/MOF-74: an experimental and computational investigation

International audienceBy combining experimental adsorption isotherms, microcalorimetric data, infrared spectroscopy and quantum chemical calculations the adsorption behaviour of the CPO-27/MOF-74 series (Ni, Co, Mg, Cu, and Zn) in the desulfurization of fuels is evaluated. The results show a clear influence of the metal ion on the adsorption capacity and affinity for S-heterocyclic compounds, with CPO-27(Ni) being the best performing material both in terms of capacity and affinity. The microcalorimetric data and infrared spectroscopy confirm the high affinity of CPO-27(Ni) for thiophene and similar compounds, while the computational data reveal that the origin of this outstanding adsorption performance is the strong sulfur-metal interaction