Submitted by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2014-12-19T12:17:51Z No. of bitstreams: 2 neuma_merces_pereira.pdf: 2174500 bytes, checksum: 06da7ad03c07dd80832205dfc4d3dd20 (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) / Approved for entry into archive by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2014-12-19T12:18:43Z (GMT) No. of bitstreams: 2 neuma_merces_pereira.pdf: 2174500 bytes, checksum: 06da7ad03c07dd80832205dfc4d3dd20 (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) / Approved for entry into archive by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2014-12-19T12:18:36Z (GMT) No. of bitstreams: 2 neuma_merces_pereira.pdf: 2174500 bytes, checksum: 06da7ad03c07dd80832205dfc4d3dd20 (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) / Approved for entry into archive by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2014-12-19T12:19:46Z (GMT) No. of bitstreams: 2 neuma_merces_pereira.pdf: 2174500 bytes, checksum: 06da7ad03c07dd80832205dfc4d3dd20 (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) / Made available in DSpace on 2014-12-19T12:19:46Z (GMT). No. of bitstreams: 2 neuma_merces_pereira.pdf: 2174500 bytes, checksum: 06da7ad03c07dd80832205dfc4d3dd20 (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) Previous issue date: 2013 / Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior (Capes) / Funda??o de Amparo ? Pesquisa do estado de Minas Gerais (FAPEMIG) / Neste trabalho,foi desenvolvido umbiossensor amperom?trico altamente sens?vel baseado na inibi??o da acetilcolinesterase (AChE).O m?todobaseia-se num eletrodo de pasta de nanotubos modificado com aftalocianina tetrassulfonada decobaltoe o l?quido i?nico tetrafluoroborato de 1-metil-3-octilimidaz?lio.Imagensde Microscopia Eletr?nica de Varredurae Espectroscopia de Infravermelho por Transformada de Fourierforam utilizadas para caracterizaros materiais.O processo de oxida??o datiocolinafoi investigadopor voltametria c?clica(CV) ecronoamperometria. A enzimaAChfoi imobilizadana superf?cie doeletrodo do comp?sitopor liga??o cruzadacomglutaralde?do equitosana.A a??osin?rgica do biossensorNTCPM/CoTSPc/AchEmostrou excelenteatividade eletrocatal?ticacombaixopotencial aplicadopara a detec??o detiocolina. Par?metrosque afetama resposta dobiossensor, como quantidadede enzima, tempo de incuba??o, pHe a concentra??oda solu??o tamp?oforam otimizadosutilizandocloreto deacetiltiocolina(ATCl) como substrato. Os resultadosmostraram que ofenitrotion, diclorvos e malationpodem levar aoprocesso de inibi??orevers?velda enzima.Estebiossensorapresentou um baixo limite dedetec??o, boa reprodutibilidade, elevada estabilidade sendo usadopara determinarpesticidas emamostras de ?gua. Rela??es linearesforam encontradasparafenitrotion(1,0-1000,0 pmolL-1), diclorvos(2,0-8.000,0 pmolL-1)emalation(16,0-5000,0 pmolL-1).O biossensor foi aplicado com sucesso em amostras de ?gua de rio e os resultados mostraram que o mesmo n?o sofre interfer?ncia da matriz biol?gica. Estudos de adi??o e recupera??o dos analitos foram realizados para avaliar a exatid?o do m?todo obtendo-se uma porcentagem de recupera??o entre 99,12% e 103,05% para o fenitrotion, 94,12% e 102,17% para o diclorvos e 100,03% e 100,96% para o malation. / Disserta??o (Mestrado) ? Programa de P?s-Gradua??o em Qu?mica, Universidade Federal dos Vales do Jequitinhonha e Mucuri, 2013. / ABSTRACT In this work, a highly sensitive acetylcholinesterase (AChE) inhibition-based amperometric biosensor has been developed. The method is based on a cobalt phthalocyanine tetrasulfonate and 1-methyl-3-octylimidazolium tetrafluoroborate ionic liquidmodified nanotubes paste electrode. Images Scanning Electron Microscopy and Spectroscopy Fourier Transform Infrared were used to characterize the materials. The thiocholine oxidation process was investigated by cyclic voltammetry (CV) and chronoamperometry. The AChE enzyme was immobilized on the composite electrode surface by cross-linking with glutaraldehyde and chitosan. The synergistic action of NTCPM/CoTSPc/AChE showed excellent electrocatalytic activity with low applied potential for the detection of thiocholine. Parameters affecting the biosensor response such as enzyme loading, incubation time, pH and concentration of the buffer solution were optimized utilizing acetylthiocholine chloride (ATChCl) as substrate. The results showed that the fenitrothion, dichlorvos and malathion can lead to a reversible inhibition process of the enzyme. This biosensor showed low detection limit, good reproducibility, high stability and was used to determine pesticides in water samples. Linear relationships were found for fenitrothion (1.0-1000.0 pmol L-1), dichlorvos (2.0-8000.0 pmol L-1) and malathion (16.0-5000.0 pmol L-1. The biosensor has been successfully applied for river water samples and the results showed that there is no interference from the biological matrix. Recovery studies were performed to evaluate the accuracy of the method yielding a percentage of recovery between 99.12% and 103.05% for fenitrothion, 94.12% and 102.17% for dichlorvos and 100 03% and 100.96% for malathion.

Submitted by PPG Engenharia e Tecnologia de Materiais (engenharia.pg.materiais@pucrs.br) on 2018-10-10T14:17:08Z No. of bitstreams: 1 Dissertac?a?o mestrado_rafa p?s banca - final.pdf: 6925259 bytes, checksum: 04c8ab3a00fa276e3a89008c46ce0d72 (MD5) / Approved for entry into archive by Caroline Xavier (caroline.xavier@pucrs.br) on 2018-10-16T16:50:44Z (GMT) No. of bitstreams: 1 Dissertac?a?o mestrado_rafa p?s banca - final.pdf: 6925259 bytes, checksum: 04c8ab3a00fa276e3a89008c46ce0d72 (MD5) / Made available in DSpace on 2018-10-16T16:55:39Z (GMT). No. of bitstreams: 1 Dissertac?a?o mestrado_rafa p?s banca - final.pdf: 6925259 bytes, checksum: 04c8ab3a00fa276e3a89008c46ce0d72 (MD5) Previous issue date: 2018-03-05 / Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior - CAPES / Ionic liquids (ILs) grafting in inorganic solids sorbents is a promising alternative to replace the usual separation process of carbon dioxide from natural gas currently performed using amines. ILs presents unique properties such as, low environmental impact, non-corrosion and process efficiency. The ILs 1,3-bis(3-trimethoxysilylpropyl)imidazolium chloride and 1-methyl-3-(3-trimethoxysilylpropyl)imidazolium chloride were immobilized in MCM-41 and MCMRH silica. The MCMRH was synthesized from rice husk. ILs chemical immobilization was carried out by grafting method, where covalent bonds are formed between silane and hydroxyl groups present in the support. Syntheses were carried out in toluene under nitrogen atmosphere to prevent the hydrolysis and condensation of methoxy groups in the silane structure. CO2 sorption capacity and selectivity for CO2/CH4 were evaluated after synthesis. ILs in concentrations of 10 and 20% were tested. The samples characterization by XPS, NMR, FTIR and TGA confirmed the formation of the proposed IL structures. Sorption and selectivity results showed that the immobilization reduces the CO2sorption capacity, however the selectivity of the materials was higher in relation to the pristine silica. Supports immobilized with ILs 1-methyl-3- (3-trimethoxysilylpropyl) imidazole chloride presented better performance. The observed selectivity increase was 25% when 10% of IL was supported on MCMRH silica. / A imobiliza??o de l?quidos i?nicos ? LIs em suportes inorg?nicos ? uma alternativa ao uso de aminas no processo de separa??o e captura do di?xido de carbono contido no g?s natural, pois possui vantagens ligadas ao aumento de vida ?til de equipamentos, efici?ncia de processo e impacto ambiental. Os LIs cloreto de 1,3-bis(3-trimetoxisililpropil)imidazol e cloreto de 1-metil-3-(3-trimetoxisililpropil)imidazol foram imobilizados na s?lica comercial MCM-41 e na s?lica sintetizada a partir da casca de arroz nomeada neste trabalho como MCMRH. A imobiliza??o qu?mica dos LIs foi realizada atrav?s da forma??o de liga??es covalentes entre grupos silanos na estrutura do l?quido i?nico e grupos hidroxila presentes nos suportes. As s?nteses foram realizadas em tolueno sob condi??es inertes para controle da hidr?lise e condensa??o de grupos metoxi na estrutura dos silanos. Ap?s a sua s?ntese, os suportes imobilizados com LIs tiveram sua capacidade de sor??o de CO2 e seletividade em rela??o a CO2/CH4 avaliadas. LIs em concentra??es de 20 e 10% foram testadas. A caracteriza??o das amostras por XPS, RMN, FTIR e TGA confirmaram a forma??o das estruturas dos LIs propostos e os resultados de sor??o e seletividade mostraram que a imobiliza??o reduz a capacidade de sor??o em rela??o ao CO2, entretanto a seletividade dos materiais foram maiores em rela??o aos suportes antes da imobiliza??o. Os suportes imobilizados com o LIs cloreto de 1-metil-3-(3-trimetoxisililpropil)imidazol tiveram melhor desempenho em rela??o aos demais, o aumento de seletividade observado foi de 25% no melhor caso, onde 10% de LI foi suportado na s?lica MCMRH.

Made available in DSpace on 2014-12-17T14:08:55Z (GMT). No. of bitstreams: 1 AngeloASO_DISSERT.pdf: 1949187 bytes, checksum: e1a09a3868062ecaf1e44bef8c6c67fb (MD5) Previous issue date: 2013-11-18 / Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior / Ionic liquids (ILs) are organic compounds liquid at room temperature, good electrical conductors, with the potential to form as a means for electrolyte on electrolysis of water, in which the electrodes would not be subjected to such extreme conditions demanding chemistry [1]. This paper describes the synthesis, characterization and study of the feasibility of ionic liquid ionic liquid 1-methyl-3(2,6-(S)-dimethyloct-2-ene)-imidazole tetrafluoroborate (MDI-BF4) as electrolyte to produce hydrogen through electrolysis of water. The MDI-BF4 synthesized was characterized by thermal methods of analysis (Thermogravimetric Analysis - TG and Differential Scanning Calorimetry - DSC), mid-infrared spectroscopy with Fourier transform by method of attenuated total reflectance (FTIR-ATR), nuclear magnetic resonance spectroscopy of hydrogen (NMR 1H) and cyclic voltammetry (CV). Where thermal methods were used to calculate the yield of the synthesis of MDI-BF4 which was 88.84%, characterized infrared spectroscopy functional groups of the compound and the binding B-F 1053 cm-1; the NMR 1H analyzed and compared with literature data defines the structure of MDI-BF4 and the current density achieved by MDI-BF4 in the voltammogram shows that the LI can conduct electrical current indicating that the MDI-BF4 is a good electrolyte, and that their behavior does not change with the increasing concentration of water / Os l?quidos i?nicos (LIs) s?o compostos org?nicos l?quidos ? temperatura ambiente, bons condutores el?tricos, com potencial para constitu?rem como meio eletr?lito para a eletr?lise da ?gua, no qual os eletrodos n?o seriam submetidos a condi??es t?o extremas de exig?ncia qu?mica [1]. O presente trabalho descreve a s?ntese, a caracteriza??o e o estudo da viabilidade do l?quido i?nico tetrafluoroborato de 1-metil-3(2,6-(S)-dimetiloct-2-eno)-imidazol (MDI-BF4) como eletr?lito para a produ??o de hidrog?nio atrav?s da eletr?lise da ?gua. O MDI-BF4 sintetizado foi caracterizado por: m?todos t?rmicos de an?lise (An?lise Termogravim?trica - TG e Calorimetria Explorat?ria Diferencial - DSC); espectroscopia de infravermelho m?dio com transformada de Fourier pelo m?todo da reflect?ncia total atenuada (FTIR-ATR); espectroscopia de resson?ncia magn?tica nuclear de hidrog?nio (RMN 1H) e voltametria c?clica (VC). Onde os m?todos t?rmicos foram utilizadas para calcular o rendimento da s?ntese do MDI-BF4 que foi de 88,84 %; a espectroscopia de infravermelho caracterizou os grupos funcionais do composto e a liga??o B-F em 1053 cm-1; o RMN 1H analisado e comparado com dados da literatura define a estrutura do MDI-BF4 e a densidade de corrente alcan?ada pelo MDI-BF4 no voltamograma mostra que o LI consegue conduzir corrente el?trica indicando que o MDI-BF4 ? um bom eletr?lito e que seu comportamento n?o sofre altera??o com o aumento da concentra??o de ?gua

Submitted by Automa??o e Estat?stica (sst@bczm.ufrn.br) on 2016-10-26T20:21:39Z No. of bitstreams: 1 GustavoHenriqueAzevedoBrandao_DISSERT.pdf: 2927287 bytes, checksum: 106a8f463fe8f8c9f8d0a60ec2b1c140 (MD5) / Approved for entry into archive by Arlan Eloi Leite Silva (eloihistoriador@yahoo.com.br) on 2016-12-20T17:29:49Z (GMT) No. of bitstreams: 1 GustavoHenriqueAzevedoBrandao_DISSERT.pdf: 2927287 bytes, checksum: 106a8f463fe8f8c9f8d0a60ec2b1c140 (MD5) / Made available in DSpace on 2016-12-20T17:29:49Z (GMT). No. of bitstreams: 1 GustavoHenriqueAzevedoBrandao_DISSERT.pdf: 2927287 bytes, checksum: 106a8f463fe8f8c9f8d0a60ec2b1c140 (MD5) Previous issue date: 2016-02-29 / Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico (CNPq) / Melocactus zehntneri (Britton & Rose) ? uma das muitas esp?cies vegetais de valor terap?utico que se encontra amea?ada pelas atividades humanas sobre o seu habitat. Ao considerar as rela??es etnofarmacol?gicas e quimiotaxon?micas, uma vez que M. zehntneri pertence ? fam?lia Cactaceae, os constituintes qu?micos da esp?cie se tornam atrativos especialmente no que tange os alcaloides isoquinol?nicos, classe de extremo interesse farmacol?gico enquanto mol?culas citot?xicas. Acredita-se que agregando valor cient?fico ? esp?cie novas pol?ticas p?blicas de conserva??o podem ser desenvolvidas. Este trabalho tem como objetivos avaliar a extra??o de alcaloides de M. zehntneri por macera??o, ultrassom (EAU), ultrassom com liquido i?nico (EAU-liquido i?nico) e extra??o por fluido supercr?tico (EFS) tendo como metas um processo sustent?vel e a valoriza??o do bioma Caatinga. Al?m disso, foram realizados experimentos de citotoxicidade com diferentes concentra??es de fra??es enriquecidas em alcaloides frente ?s linhagens HeLa e C33a respons?veis por carcinomas cervicais. As condi??es de extra??o de macera??o [tempo 24, 48 e 72 horas], EAU [amplitude (20%, 27%, 33% e 40%); tempo (15, 30, 45 e 60 minutos) e propor??o droga:solvente (1:10, 1:20 e 1:40, p/v)], EAU-liquido i?nico [concentra??o (0 mol/mL; 0,05 mol/mL; 0,1 mol/mL; 0,2 mol/mL e 0,3 mol/mL)] e EFS [press?o (100, 200 e 300 bar) e temperatura (35? C, 45? C e 55? C)] foram otimizadas para garantir o m?ximo de efici?ncia de extra??o. O rendimento global, Cromatografia em Camada Delgada (CCD) e espectrofotometria foram usadas como ferramentas de an?lises para selecionar as melhores condi??es de extra??o em cada t?cnica. Dessa forma, as amostras obtidas a partir de partes a?reas da planta e extra?das por macera??o (72 horas), EFS (300 bar e 55? C) EAU e EAU-liquido i?nico (27% de amplitude, 45 minutos e propor??o de 1:10, p/v) foram selecionadas e um m?todo em CLAE-UV/DAD desenvolvido para compara??o de perfis. Nessa t?cnica, ?rea e intensidade de absor??o simult?nea em 254 nm e 279 nm dos picos no cromatograma foram assumidos como correspondentes a alcaloides. Os resultados dos cromatogramas sugerem que a EFS ofereceu diferen?as qualitativas e uma maior efici?ncia para todos os compostos, quando comparado com as demais t?cnicas de extra??o; em contrapartida, para a macera??o, EAU e EAU-l?quido i?nico n?o foram observadas diferen?as qualitativas. Na atividade biol?gica foi observada a??o citot?xica frente ? linhagem C33a nas fra??es CHCl3 e BuOH obtidas de partes a?reas e ra?zes; ao passo que, essa atividade em linhagem HeLa apenas foi observada em fra??es clorof?rmicas obtidas de partes a?reas e ra?zes. A aplica??o de t?cnicas sustent?veis e os resultados experimentais apresentados no trabalho agregaram valor cient?fico para a esp?cie de Melocactus zehntneri. Assim, esperamos que essa contribui??o auxilie no desenvolvimento de pol?ticas p?blicas para preserva??o dessa esp?cie e valoriza??o do bioma Caatinga. / Melocactus zehntneri (Britton & Rose) is popularly known as ?coroa-de-frade? and it?s one of many plant species with therapeutic value which is threatened by human activities on their habitat. Taking into account ethnopharmacoly and chemotaxonomy the chemical constituents in M. zehntneri belong to the Cactaceae family become attractive especially regarding the isoquinoline alkaloids, which display pharmacological interest as cytotoxic molecules. It was believed that adding scientific value to the species new public policies for conservation could be developed. This work aimed to evaluate the extraction of alkaloids M. zehntneri by maceration, ultrasound (UAE), ultrasound with ionic liquid (UAE-IL) and supercritical fluid extraction (SFE) with the goals of achieve a sustainable process and the appreciation of the Caatinga biome. Furthermore, cytotoxicity experiments were performed with different concentrations of plant fractions against C33a and HeLa, cell lines responsible for cervical carcinomas. The maceration [time (24, 48 and 72 h)], UAE [power (20, 27, 33 and 40%); time (15, 30, 45 and 60 minutes) and liquid-solid ratio (1:10, 1:20, 1:40, w/v)], UAE-IL [concentration (0 mol/mL; 0.05 mol/mL; 0.1 mol/mL, 0.2 mol/mL and 0.3 mol/mL)] and SFE extraction conditions [pressure (100, 200 and 300 bar) and temperature (35, 45 and 55 ?C)] were optimizated to ensure maximum extraction efficiency. The global yield, Thin Layer Chromatography (TLC) and spectrophotometric analysis were used as tools to select the best extraction conditions for each technique. Thus, samples obtained from the aerial parts of plant and extracted by maceration (72h), SFE (300 bar and 55 ?C), UAE (27%, 45 min and 1:10, w/v) were selected and a HPLC-UV/DAD methodology developed to compare the chromatographic profiles of these samples. In this technique, the selection of peak in the chromatogram probably corresponding to alkaloids was performed based on the spectrum area and intensity of simultaneous absorption at 254 nm and 279 nm. In this technique, selecting the peak in the chromatogram corresponding to the probable alkaloid was performed based on the spectrum area and intensity of simultaneous absorption at 254 nm and 279 nm peaks. The chromatogram results propose qualitative differences and a higher efficiency in SFE when compared with other extraction techniques; on the other hand, in maceration, UAE and UAE-IL qualitative differences were not observed. In biological activity was observed cytotoxic action against the cell line C33a in CHCl3 and BuOH fractions obtained from the aerial parts and roots; whereas this activity in cell line HeLa was only observed in CHCl3 fractions obtained from the aerial parts and roots. The application of sustainable techniques and experimental results presented in the scientific work aggregated value for the Melocactus zehntneri.

Made available in DSpace on 2014-12-17T15:01:30Z (GMT). No. of bitstreams: 1 JessicaCSLM_DISSERT.pdf: 2011571 bytes, checksum: 8e087d35d6e4c83d4f7eda24cd8d3e57 (MD5) Previous issue date: 2012-09-21 / Anhydrous ethanol is used in chemical, pharmaceutical and fuel industries. However, current processes for obtaining it involve high cost, high energy demand and use of toxic and pollutant solvents. This problem occurs due to the formation of an azeotropic mixture of ethanol + water, which does not allow the complete separation by conventional methods such as simple distillation. As an alternative to currently used processes, this study proposes the use of ionic liquids as solvents in extractive distillation. These are organic salts which are liquids at low temperatures (under 373,15 K). They exhibit characteristics such as low volatility (almost zero/ low vapor ), thermal stability and low corrosiveness, which make them interesting for applications such as catalysts and as entrainers. In this work, experimental data for the vapor pressure of pure ethanol and water in the pressure range of 20 to 101 kPa were obtained as well as for vapor-liquid equilibrium (VLE) of the system ethanol + water at atmospheric pressure; and equilibrium data of ethanol + water + 2-HDEAA (2- hydroxydiethanolamine acetate) at strategic points in the diagram. The device used for these experiments was the Fischer ebulliometer, together with density measurements to determine phase compositions. The experimental data were consistent with literature data and presented thermodynamic consistency, thus the methodology was properly validated. The results were favorable, with the increase of ethanol concentration in the vapor phase, but the increase was not shown to be pronounced. The predictive model COSMO-SAC (COnductor-like Screening MOdels Segment Activity Coefficient) proposed by Lin & Sandler (2002) was studied for calculations to predict vapor-liquid equilibrium of systems ethanol + water + ionic liquids at atmospheric pressure. This is an alternative for predicting phase equilibrium, especially for substances of recent interest, such as ionic liquids. This is so because no experimental data nor any parameters of functional groups (as in the UNIFAC method) are needed / O etanol anidro tem ampla aplica??o em ind?strias qu?mica, farmac?utica e de combust?veis. No entanto, os processos atuais para a sua obten??o envolvem custo elevado, alta demanda de energia e a utiliza??o de solventes t?xicos e poluentes. Esse problema ocorre devido ? forma??o de aze?tropo na mistura etanol + ?gua, n?o permitindo a separa??o completa por m?todos convencionais tais como destila??o simples. Como uma alternativa aos processos atualmente utilizados, este estudo prop?e a utiliza??o de l?quidos i?nicos como agentes na destila??o extrativa. Trata-se de sais org?nicos l?quidos a baixas temperaturas (abaixo de 373,15 K). Suas caracter?sticas, tais como baixa volatilidade (press?o de vapor muito baixa), estabilidade t?rmica e baixa corrosividade os tornam interessantes para aplica??es como catalisadores e solventes. Neste trabalho, dados experimentais de press?o de vapor de etanol e ?gua puros na faixa de press?o de 20 a 101 kPa, assim como dados de equil?brio l?quido-vapor(ELV) do sistema etanol + ?gua a press?o atmosf?rica, e dados de equil?brio do sistema etanol + ?gua + 2-HDEAA (acetato de 2-hidrodietanolamina) foram obtidos em pontos estrat?gicos do diagrama. O dispositivo usado para esses experimentos foi o ebuliometro de Fischer, juntamente com medidas de densidade para determinar a composi??o das fases. Os dados obtidos apresentaram coer?ncia com dados da literatura e consist?ncia termodin?mica, desta forma, a metodologia foi devidamente validada. Os resultados foram favor?veis, com o aumento da concentra??o de etanol na fase vapor, por?m o aumento n?o demonstrou ser elevado. O modelo preditivo COSMO-SAC (COnductor-like Screening MOdels Segment Activity Coefficient), desenvolvido por Lin e Sandler (2002), foi aplicado para os c?lculos de predi??o de Equil?brio L?quido-Vapor do sistema etanol + ?gua com l?quido i?nico a press?o atmosf?rica. Essa ? uma alternativa para a previs?o do equil?brio de fases, especialmente para subst?ncias de interesse recente, tais como l?quidos i?nicos, uma vez que nem dados experimentais, nem par?metros de grupos funcionais (como no m?todo UNIFAC) s?o necess?rios