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The stability of minor bioactive compounds in olive-pomace oils (OPOs) was evaluated at frying temperature under the conditions of a thermoxidation test. Bioactive compounds analyzed included squalene, tocopherols, sterols, triterpenic acids and alcohols, and aliphatic alcohols. In order to determine the amount of OPO bioactive compounds incorporated into foods after frying, three different kinds of frozen products were selected, i.e., pre-fried potatoes (French fries), pre-fried battered chicken nuggets, and chicken croquettes (breaded patties), and were used in discontinuous frying experiments. Results obtained in both the thermoxidation and frying studies showed high stability of triterpenic alcohols (erythrodiol and uvaol), oleanolic acid, and aliphatic alcohols, naturally present in OPOs. In all fried foods, the content of lipids increased after frying, as expected, although the extent of absorption of OPOs into fried foods and the exchange with food lipids depended on the food characteristics. Overall, frying with OPOs improved the nutritional properties of all products tested by increasing the level of oleic acid and by the incorporation of squalene, triterpenic acids and alcohols, and aliphatic alcohols, in significant quantities.

Long aliphatic esters were prepared by the one-step catalytic self-esterification of primary alcohols using molecular oxygen as a green oxidant and supported gold nanoparticles (Au NPs) as catalyst. This heterogeneous catalyst achieved high activity and selectivity in a wide range of less reactive straight-chain alcohols (C4-C12) at atmospheric pressure O2 and near ambient temperature (45 °C). Under optimised conditions, the catalyst with Au loading of 3 wt% achieved the highest catalytic activity and selectivity. The AuNP catalysts are efficient and readily recyclable. The finding of this study may inspire further studies on new efficient catalytic systems for a wide range of organic syntheses using supported AuNP catalysts.

Here we report a class of photocatalysts: mixed-valence vanadium oxide particles grafted onto a variety of oxide supports. In these catalysts V6O13 species with mixed oxidation states (V4+ or V5+) are believed to be catalytically active sites. These catalysts successfully enable alcohol oxidation to selectively produce aldehydes and ketones using O2 as the oxidant. The catalytic process is driven by visible light irradiation at room temperature and, most importantly, progresses with negligible overoxidation. The catalysts can even selectively oxidize aliphatic alcohols, which are much more challenging to control in comparison to aromatic analogues. They can also be applied to the activation and oxidation of the otherwise stable C–H bonds of saturated aromatic hydrocarbons, such as toluene and xylene, under irradiation. Both experimental results and density functional theory (DFT) simulations suggest the formation of V6O13-alkoxide species as the initial step in the catalytic cycle. The V6O13-alkoxide then acts as the light harvester, being excited by light of wavelength shorter than 550 nm. Facile room-temperature C–H bond cleavage in the excited state V6O13-alkoxide in the presence of O2 leads to the carbonyl-containing products. These findings demonstrate an example of light-driven selective oxidation of diverse alcohols via in situ formation of photoresponsive V6O13-alkoxide species. This catalytic process is especially valuable for the synthesis of temperature-sensitive products and represents an alternative pathway to many conventional thermal oxidation reactions.

Diaryliodonium salts are demonstrated as efficient arylating agents of aliphatic alcohols under metal-free conditions. The reaction proceeds at room temperature within 90min to give alkyl aryl ethers in good to excellent yields. Aryl groups with electron-withdrawing substituents are transferred most efficiently, and unsymmetric iodonium salts give chemoselective arylations. The methodology has been applied to the formal synthesis of butoxycaine., AuthorCount:4

Diaryliodonium salts are demonstrated as efficient arylating agents of aliphatic alcohols under metal-free conditions. The reaction proceeds at room temperature within 90min to give alkyl aryl ethers in good to excellent yields. Aryl groups with electron-withdrawing substituents are transferred most efficiently, and unsymmetric iodonium salts give chemoselective arylations. The methodology has been applied to the formal synthesis of butoxycaine., AuthorCount:4

Diaryliodonium salts are demonstrated as efficient arylating agents of aliphatic alcohols under metal-free conditions. The reaction proceeds at room temperature within 90min to give alkyl aryl ethers in good to excellent yields. Aryl groups with electron-withdrawing substituents are transferred most efficiently, and unsymmetric iodonium salts give chemoselective arylations. The methodology has been applied to the formal synthesis of butoxycaine., AuthorCount:4

Diaryliodonium salts are demonstrated as efficient arylating agents of aliphatic alcohols under metal-free conditions. The reaction proceeds at room temperature within 90min to give alkyl aryl ethers in good to excellent yields. Aryl groups with electron-withdrawing substituents are transferred most efficiently, and unsymmetric iodonium salts give chemoselective arylations. The methodology has been applied to the formal synthesis of butoxycaine., AuthorCount:4

Diaryliodonium salts are demonstrated as efficient arylating agents of aliphatic alcohols under metal-free conditions. The reaction proceeds at room temperature within 90min to give alkyl aryl ethers in good to excellent yields. Aryl groups with electron-withdrawing substituents are transferred most efficiently, and unsymmetric iodonium salts give chemoselective arylations. The methodology has been applied to the formal synthesis of butoxycaine., AuthorCount:4

Diaryliodonium salts are demonstrated as efficient arylating agents of aliphatic alcohols under metal-free conditions. The reaction proceeds at room temperature within 90min to give alkyl aryl ethers in good to excellent yields. Aryl groups with electron-withdrawing substituents are transferred most efficiently, and unsymmetric iodonium salts give chemoselective arylations. The methodology has been applied to the formal synthesis of butoxycaine., AuthorCount:4

Long-chain aliphatic aldehydes are natural minor components occurring in the cuticle of numerous plant species and also evidenced in virgin olive oils. The fraction containing these compounds can be isolated from the oil samples by using a solid-phase extraction silica-gel cartridge and then directly analysed by GC on a 5% diphenyl-95% dimethylsiloxane capillary column, using an on column-injection system. The proposed methodology showed that extra virgin olive oils contain long-chain aliphatic aldehydes, with even carbon-atom numbers from C 22 to C 30. Quantitative results, using the synthesised aldehyde C 21 as internal standard, give concentrations of total long-chain aliphatic aldehydes in a variable range below 116 mg kg -1, being hexacosanal (C 26-al) the most abundant aldehyde. The different experimental conditions utilised during olive oil extraction processes influence the total aldehydes concentration. Besides contribution to the knowledge of the minor-component composition present in olive oil, their interest and relationship with wax esters, aliphatic alcohols and n-alkanes are discussed. © 2011 Elsevier Ltd. All rights reserved.

Odor discrimination ability was tested in four female South African fur seals (Arctocephalus pusillus pusillus) using a food-rewarded two-choice instrumental conditioning paradigm. The seals’ ability to distinguish between members of homologous series of aliphatic ketones (2-butanone to 2-heptanone) and alcohols (1-butanol to 1-heptanol) was assessed. The results showed that three out of four seals successfully discriminated between all of their stimulus combinations in both classes of odorants. One seal succeeded to reach the discrimination criterion with all 2-ketones but failed with all 1-alcohols. No significant correlation between odor discrimination performance and structural similarity of the odorants in terms of differences in carbon chain length was found in either of the two chemical classes. Furthermore, it was found that the 2-ketones were significantly better discriminated than the 1-alcohols. The fact that both classes of odorants are known to be present in the natural environment of seals provides a possible explanation as to why most of the seals were able to successfully discriminate between them. The results of the present study support the notion that the sense of smell may play an important role in behavioral contexts such as social communication, foraging and reproductive behavior of fur seals.

Odor discrimination ability was tested in four female South African fur seals (Arctocephalus pusillus pusillus) using a food-rewarded two-choice instrumental conditioning paradigm. The seals’ ability to distinguish between members of homologous series of aliphatic ketones (2-butanone to 2-heptanone) and alcohols (1-butanol to 1-heptanol) was assessed. The results showed that three out of four seals successfully discriminated between all of their stimulus combinations in both classes of odorants. One seal succeeded to reach the discrimination criterion with all 2-ketones but failed with all 1-alcohols. No significant correlation between odor discrimination performance and structural similarity of the odorants in terms of differences in carbon chain length was found in either of the two chemical classes. Furthermore, it was found that the 2-ketones were significantly better discriminated than the 1-alcohols. The fact that both classes of odorants are known to be present in the natural environment of seals provides a possible explanation as to why most of the seals were able to successfully discriminate between them. The results of the present study support the notion that the sense of smell may play an important role in behavioral contexts such as social communication, foraging and reproductive behavior of fur seals.

[ES] Este trabajo analiza la composición de aceites de árboles jóvenes de las variedades Arbequina y Empeltre cultivados en regadío en una misma finca. Durante tres campañas se estudiaron los parámetros de calidad, la composición en ácidos grasos, los esteroles, las ceras y los alcoholes alifáticos. Aunque la calidad de los aceites de las dos variedades fue la de virgen extra se encontraron diferencias varietales. El índice de peróxidos y los polifenoles totales tuvieron valores muy superiores en la variedad Empeltre, sin embargo la estabilidad fue mayor en Arbequina. El total de ácidos monoinsaturados fue mayor en Arbequina y el de poliinsaturados en Empeltre. Arbequina contenía más esteárico, oleico, araquídico y behénico que Empeltre, en tanto que en esta variedad era mayor en palmítico, margaroleico, linoleico, linolénico, gadoleico y lignocérico. La composición esterólica fue también diferente en las dos variedades, con mayores contenidos de 24-metilencolesterol, campesterol y, especialmente en ∆-5 Avenasterol en Arbequina, y de campestanol, ∆-7 Estigmastenol, ∆-7 Avenasterol en Empeltre. Tanto el contenido en ceras como el de alcoholes alifáticos fueron mayores en Arbequina., [EN] This study examines the composition of oils extracted from young olive trees of the Arbequina and Empeltre varieties grown with irrigation in the same farm throughout a period of three seasons. Quality parameters, Fatty acid composition, sterols, waxes and aliphatic alcohols were analyzed. Although the quality of oils of both varieties was that of extra virgin, varietal differences were found. The peroxide value and the content of total polyphenols were much higher in Empeltre, whereas stability was higher in Arbequina. The monounsaturated acids were higher in Arbequina containing more stearic, oleic, arachidic and behenic acids than Empeltre, while this variety surpassed Arbequina in palmitic, margaroleic, linoleic, linolenic, gadoleic and lignoceric acids. The sterol composition was also different in the two varieties with higher contents of 24-methylencholesterol, campesterol and, especially, ∆-5 avenasterol in Arbequina, and campestanol, ∆-7 stigmastenol, ∆-7 Avenasterol in Empeltre. The contents of both waxes and aliphatic alcohols were higher in Arbequina.

Phytochemical investigation of the root bark of Ricinus communis Linn (Euphorbiaceae) furnished three new aliphatic alcohols and their structures have been elucidated as 24- phenyl tetracosan- 6-one-19-01-, n-tricos-10en- 1-01-3-one and 24-phenyl-n-tetracosan-10-one -19β-01 on the basis of spectral data analysis and chemical reaction.

Triterpenic acids are natural compounds present in plants and foods with beneficial properties for human health and thus they are desirable in the food, cosmetics and pharmaceutical industries. Pomace olive is considered a good source of these substances. In this study, oleanolic and maslinic acids were found to be the main triterpenic acids identified in pomace olive oil obtained from stored “Alpeorujo”. Determination of the two acids was achieved by a new procedure that consists of extracting the acids from the oil with a mixture of methanol/ethanol, and then separating and quantifying them by HPLC. Results showed that their concentration increased up to 16 g/kg of oil during storage of the pomace in large ponds for 7 months. The concentration of both triterpenic acids was similar in the pomace olive oil obtained by using the centrifugation system. By contrast, a much lower concentration of maslinic than oleanolic acid was detected in pomace olive oils obtained by solvent extraction from the previously centrifugated “Alpeorujo” paste. These triterpenic acids also contributed to the acidity of the crude oil. Likewise, the oil of the pomace paste was enriched in other substances such as 4-ethylphenol and aliphatic alcohols during the storage of the paste in large ponds. Consequently, crude pomace olive oil can be considered a good source of triterpenic acids when obtained from a stored olive paste.

Cílem této bakalářské práce bylo provést série molekulárně dynamických simulací vodných roztoků alifatických alkoholů v nekonečném zředění. Pro práci s molekulárně dynamickými simulacemi bylo nutné seznámit se s programovým vybavením umožňujícím molekulárně dynamické simulace spustit a poté vyhodnotit. V rámci této práce byly simulovány soubory obsahující 300, 400, 500 a 1000 molekul vody a jednu molekulu alifatického alkoholu. Z výsledků simulací byly určovány změny objemu simulačního boxu spojené s vložením jedné molekuly alkoholu do systému (odpovídající parciálnímu molárnímu objemu) a radiální distribuční funkce mezi jednotlivými páry atomů. Výsledky byly porovnány s experimentálními daty., The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data.

Cílem této bakalářské práce bylo provést série molekulárně dynamických simulací vodných roztoků alifatických alkoholů v nekonečném zředění. Pro práci s molekulárně dynamickými simulacemi bylo nutné seznámit se s programovým vybavením umožňujícím molekulárně dynamické simulace spustit a poté vyhodnotit. V rámci této práce byly simulovány soubory obsahující 300, 400, 500 a 1000 molekul vody a jednu molekulu alifatického alkoholu. Z výsledků simulací byly určovány změny objemu simulačního boxu spojené s vložením jedné molekuly alkoholu do systému (odpovídající parciálnímu molárnímu objemu) a radiální distribuční funkce mezi jednotlivými páry atomů. Výsledky byly porovnány s experimentálními daty., The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data.

Cílem této bakalářské práce bylo provést série molekulárně dynamických simulací vodných roztoků alifatických alkoholů v nekonečném zředění. Pro práci s molekulárně dynamickými simulacemi bylo nutné seznámit se s programovým vybavením umožňujícím molekulárně dynamické simulace spustit a poté vyhodnotit. V rámci této práce byly simulovány soubory obsahující 300, 400, 500 a 1000 molekul vody a jednu molekulu alifatického alkoholu. Z výsledků simulací byly určovány změny objemu simulačního boxu spojené s vložením jedné molekuly alkoholu do systému (odpovídající parciálnímu molárnímu objemu) a radiální distribuční funkce mezi jednotlivými páry atomů. Výsledky byly porovnány s experimentálními daty., The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data.

The paper is mainly the review and generalization of the previous publications of the authors. It demonstrates that solution calorimetry method gives the opportunities of more detailed understanding of various aspects of intermolecular interactions in solution. We are assured that prerequisite to such an understanding is the successive analysis of various solute-solvent systems from the simplest ones which include alkanes as a solute or as a solvent to the most complex systems with solvent self-association via hydrogen bonding. Particular findings discussed in this paper are (i) an inconspicuous contribution of electrostatic solute-solvent interaction to the solvation enthalpy and, accordingly, the dominating contribution of dispersion interactions for nonspecifically solvated solutes; (ii) new, very general method for the extraction of specific interaction enthalpy from the enthalpy of solvation; (iii) new method of determination of self-association enthalpies for the solvents associated via hydrogen bonding; (iv) new method for determination of cooperative hydrogen bonding enthalpies of proton acceptors with associated species of alcohols; (v) the unique method of experimental determination of the hydrophobic effect enthalpy. Copyright © 2007 John Wiley & Sons, Ltd.

A calorimetric method for the determination of cooperative hydrogen bonding (HB) enthalpy of proton acceptors (B) with associated species of alcohols is proposed. The average enthalpy of cooperative HB of pyridine with associated species of alcohols was found to be -19.8 ±0.6 kJ mol-1 for all alcohols investigated. This value exceeds the enthalpy of HB in the complex ROH... N5H5 (the average for all alcohols is -15.8 ± 0.2kJ mol-1) by 20-30%. Cooperativity factors (A b, AOx) of hydrogen bonds for (ROH)2... NC 5H5 complexes were determined using the IR-spectroscopic method. The average values for the alcohols under consideration were found to be Ab = 1.41 ±0.04 and AOx = 1.54±0.05. On the basis of IR-spectroscopic and calorimetric data, the enthalpy of cooperative interactions of pyridine with the dimer (ROH)2 was estimated. This value for all the alcohols studied is, on average, -20.9 ±0.1 kJ mol -1. Copyright © 2006 John Wiley & Sons, Ltd.

Hydrogen bonding in pure aliphatic alcohols is investigated using a novel calorimetric approach. Average enthalpies of hydrogen bonding were determined for methanol, ethanol, propan-1-ol, propan-2-ol, butan-1-ol, hexan-1-ol and octan-1-ol. For all the studied alcohols except methanol the average hydrogen-bonding enthalpies fall in the range from -16.9 to -17.7kJ mol -1. A slightly smaller value of -15.1 kJ mol-1 was observed for methanol. From the enthalpies of the specific interactions of the alcohols and chloroform (as proton donors) formed with the alcohols and diethyl ether (as proton acceptors), the dimerization enthalpies were determined for the investigated alcohols: -8.6±0.7 kJ mol-1. The specific interaction and dimerization enthalpies obtained are concurrent with the Badger-Bauer rule and the hydrogen-bond cooperativity effects. The calorimetric data obtained are supported by literature Fourier transform infrared data on dimer and multimer formation for ethanol and octan-1-ol in tetrachloromethane solution. Copyright © 2005 John Wiley & Sons, Ltd.

Enthalpy changes on the immersion of human serum albumin (HSA) into n-butanol, n-propanol, ethanol and methanol containing different amounts of water have been measured calorimetrically at 25°C. Water sorption isotherms on HSA were also determined in water-n-butanol and water-ethanol mixtures. From comparison of the calorimetric and sorption data, it was concluded that there is a significant enthalpy change on the HSA immersion into methanol and ethanol even under conditions where there is no change in the quantity of adsorbed water. No similar contribution was found in the n-butanol based suspensions. Water monolayer capacity evaluated from the Langmuir model decreases also significantly when going from ethanol to n-butanol. Considering this non water sorption contribution, values of the monolayer capacity and the shape of the experimental dependences, it was inferred that a relatively small change of the solvent molecule structure (from n-propanol to ethanol) affects strongly the interactions of the protein with the solvent.

Enthalpy changes on the immersion of human serum albumin (HSA) into n-butanol, n-propanol, ethanol and methanol containing different amounts of water have been measured calorimetrically at 25°C. Water sorption isotherms on HSA were also determined in water-n-butanol and water-ethanol mixtures. From comparison of the calorimetric and sorption data, it was concluded that there is a significant enthalpy change on the HSA immersion into methanol and ethanol even under conditions where there is no change in the quantity of adsorbed water. No similar contribution was found in the n-butanol based suspensions. Water monolayer capacity evaluated from the Langmuir model decreases also significantly when going from ethanol to n-butanol. Considering this non water sorption contribution, values of the monolayer capacity and the shape of the experimental dependences, it was inferred that a relatively small change of the solvent molecule structure (from n-propanol to ethanol) affects strongly the interactions of the protein with the solvent.

Hydrogen bonding in pure aliphatic alcohols is investigated using a novel calorimetric approach. Average enthalpies of hydrogen bonding were determined for methanol, ethanol, propan-1-ol, propan-2-ol, butan-1-ol, hexan-1-ol and octan-1-ol. For all the studied alcohols except methanol the average hydrogen-bonding enthalpies fall in the range from -16.9 to -17.7kJ mol -1. A slightly smaller value of -15.1 kJ mol-1 was observed for methanol. From the enthalpies of the specific interactions of the alcohols and chloroform (as proton donors) formed with the alcohols and diethyl ether (as proton acceptors), the dimerization enthalpies were determined for the investigated alcohols: -8.6±0.7 kJ mol-1. The specific interaction and dimerization enthalpies obtained are concurrent with the Badger-Bauer rule and the hydrogen-bond cooperativity effects. The calorimetric data obtained are supported by literature Fourier transform infrared data on dimer and multimer formation for ethanol and octan-1-ol in tetrachloromethane solution. Copyright © 2005 John Wiley & Sons, Ltd.

The paper is mainly the review and generalization of the previous publications of the authors. It demonstrates that solution calorimetry method gives the opportunities of more detailed understanding of various aspects of intermolecular interactions in solution. We are assured that prerequisite to such an understanding is the successive analysis of various solute-solvent systems from the simplest ones which include alkanes as a solute or as a solvent to the most complex systems with solvent self-association via hydrogen bonding. Particular findings discussed in this paper are (i) an inconspicuous contribution of electrostatic solute-solvent interaction to the solvation enthalpy and, accordingly, the dominating contribution of dispersion interactions for nonspecifically solvated solutes; (ii) new, very general method for the extraction of specific interaction enthalpy from the enthalpy of solvation; (iii) new method of determination of self-association enthalpies for the solvents associated via hydrogen bonding; (iv) new method for determination of cooperative hydrogen bonding enthalpies of proton acceptors with associated species of alcohols; (v) the unique method of experimental determination of the hydrophobic effect enthalpy. Copyright © 2007 John Wiley & Sons, Ltd.

A calorimetric method for the determination of cooperative hydrogen bonding (HB) enthalpy of proton acceptors (B) with associated species of alcohols is proposed. The average enthalpy of cooperative HB of pyridine with associated species of alcohols was found to be -19.8 ±0.6 kJ mol-1 for all alcohols investigated. This value exceeds the enthalpy of HB in the complex ROH... N5H5 (the average for all alcohols is -15.8 ± 0.2kJ mol-1) by 20-30%. Cooperativity factors (A b, AOx) of hydrogen bonds for (ROH)2... NC 5H5 complexes were determined using the IR-spectroscopic method. The average values for the alcohols under consideration were found to be Ab = 1.41 ±0.04 and AOx = 1.54±0.05. On the basis of IR-spectroscopic and calorimetric data, the enthalpy of cooperative interactions of pyridine with the dimer (ROH)2 was estimated. This value for all the alcohols studied is, on average, -20.9 ±0.1 kJ mol -1. Copyright © 2006 John Wiley & Sons, Ltd.

Cílem této bakalářské práce bylo provést série molekulárně dynamických simulací vodných roztoků alifatických alkoholů v nekonečném zředění. Pro práci s molekulárně dynamickými simulacemi bylo nutné seznámit se s programovým vybavením umožňujícím molekulárně dynamické simulace spustit a poté vyhodnotit. V rámci této práce byly simulovány soubory obsahující 300, 400, 500 a 1000 molekul vody a jednu molekulu alifatického alkoholu. Z výsledků simulací byly určovány změny objemu simulačního boxu spojené s vložením jedné molekuly alkoholu do systému (odpovídající parciálnímu molárnímu objemu) a radiální distribuční funkce mezi jednotlivými páry atomů. Výsledky byly porovnány s experimentálními daty., The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data.

Cílem této bakalářské práce bylo provést série molekulárně dynamických simulací vodných roztoků alifatických alkoholů v nekonečném zředění. Pro práci s molekulárně dynamickými simulacemi bylo nutné seznámit se s programovým vybavením umožňujícím molekulárně dynamické simulace spustit a poté vyhodnotit. V rámci této práce byly simulovány soubory obsahující 300, 400, 500 a 1000 molekul vody a jednu molekulu alifatického alkoholu. Z výsledků simulací byly určovány změny objemu simulačního boxu spojené s vložením jedné molekuly alkoholu do systému (odpovídající parciálnímu molárnímu objemu) a radiální distribuční funkce mezi jednotlivými páry atomů. Výsledky byly porovnány s experimentálními daty., The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data.

Cílem této bakalářské práce bylo provést série molekulárně dynamických simulací vodných roztoků alifatických alkoholů v nekonečném zředění. Pro práci s molekulárně dynamickými simulacemi bylo nutné seznámit se s programovým vybavením umožňujícím molekulárně dynamické simulace spustit a poté vyhodnotit. V rámci této práce byly simulovány soubory obsahující 300, 400, 500 a 1000 molekul vody a jednu molekulu alifatického alkoholu. Z výsledků simulací byly určovány změny objemu simulačního boxu spojené s vložením jedné molekuly alkoholu do systému (odpovídající parciálnímu molárnímu objemu) a radiální distribuční funkce mezi jednotlivými páry atomů. Výsledky byly porovnány s experimentálními daty., The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data.

Cílem této bakalářské práce bylo provést série molekulárně dynamických simulací vodných roztoků alifatických alkoholů v nekonečném zředění. Pro práci s molekulárně dynamickými simulacemi bylo nutné seznámit se s programovým vybavením umožňujícím molekulárně dynamické simulace spustit a poté vyhodnotit. V rámci této práce byly simulovány soubory obsahující 300, 400, 500 a 1000 molekul vody a jednu molekulu alifatického alkoholu. Z výsledků simulací byly určovány změny objemu simulačního boxu spojené s vložením jedné molekuly alkoholu do systému (odpovídající parciálnímu molárnímu objemu) a radiální distribuční funkce mezi jednotlivými páry atomů. Výsledky byly porovnány s experimentálními daty., The aim of this bachelor thesis was to carry out set of molecular dynamic simulations of aqueous solutions of aliphatic alcohols in infinite attenuation. In order to work with molecular dynamic simulations it was necessary to become familiar with the program equipment to perform molecular dynamic simulations and analyze the results. Within the work the basic simulation boxes contained 300, 400, 500 and 1000 water molecules and one molecule of aliphatic alcohol. From the simulated trajectories we evaluated the volume change associated with the insertion of one particle of alcohol and the radial distribution functions around the molecule of solute. The results were compared with experimental data.