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Gokhan Kacar - One of the best experts on this subject based on the ideXlab platform.

  • parametrizing hydrogen bond interactions in dissipative particle dynamics simulations the case of water methanol and their binary mixtures
    Journal of Molecular Liquids, 2020
    Co-Authors: Gokhan Kacar
    Abstract:

    Abstract Simulating water has always been a challenge. Due to the intrinsic hydrogen bond interactions, water exhibits structural properties, such as a tetrahedral coordination resulting in a specific Radial Distribution Function (RDF), which are not trivial to predict computationally. In this paper, we attempt to use coarse-grained Dissipative Particle Dynamics (DPD) simulations to parameterize the hydrogen bond interactions without violating the classical DPD framework. We model the hydrogen bond interactions by incorporating a Morse potential, where the parameters are computed by taking the experimental Enthalpy of Evaporation and hydrogen bond distances as reference. We show that with the proposed procedure the RDF, the coordination number, the isothermal compressibility, and the three-body angular distributions (to demonstrate the tetrahedral structure) of pure water are predicted in great extent compatible with the experiments. To test the applicability of the procedure to mixtures, we simulated pure methanol and methanol/water mixtures at different molar fractions. The predicted RDF profiles for methanol-methanol, methanol-water and water-water represent the characteristic experimental RDF behavior. Moreover, the calculated negative excess volumes as a function of mole fraction compare quite well with the experimentally observed excess volumes. Our findings motivate the further development and use of DPD simulations in modeling hydrogen bond interactions, which are crucial not only in water (or alcohols), but in more complex systems such as biomolecules, proteins or biopolymers.

Freire, Alair Pereira - One of the best experts on this subject based on the ideXlab platform.

  • Blendas de bioquerosene e querosene de aviação : caracterização térmica e espectrométrica
    2014
    Co-Authors: Freire, Alair Pereira
    Abstract:

    Monografia (graduação)—Universidade de Brasília, Faculdade UnB Gama, Curso de Engenharia de Energia, 2014.Hoje todos os setores energéticos estão se modernizando no sentido de criarem tecnologias de consumo de energia com qualidade ambiental, a fim de contribuírem com a diminuição das emissões de gás carbônico emitidos na atmosfera, e consequentemente se tornar um dos setores menos dependentes da energia de fontes minerais. As empresas do setor aéreo estão sendo pressionadas por lei a adotarem biocombustíveis como fonte de energia nas aeronaves. Deste modo, este trabalho tratou de verificar o quanto a adição do bioquerosene do óleo de babaçu ao querosene de aviação interfere na estabilidade térmica do combustível. E verificou a qualidade dos gases provenientes dos processos de queima. O bioquerosene foi produzido a partir do óleo de babaçu, mediante processo de transesterificação, e em seguida a destilação a vácuo. O querosene de aviação foi adquirido no Aeródromo Botelho às margens da BR-251 saída de São Sebastião Distrito Federal para Unaí Minas Gerais. As blendas foram preparadas nas proporções de 10% e 20% em volume de bioquerosene em querosene de aviação. Esses combustíveis, blendas e os produtos intermediários da obtenção do bioquerosene de babaçu foram analisados por espectroscopia de infravermelho por Reflectância Total Atenuada (Attenuated Total Reflectance, ATR) a fim de avaliar a eficácia da transesterificação e os grupos funcionais presentes nesses materiais. Além disso, os combustíveis e blendas foram submetida à análise de termogravimétrica (TGA) acoplada a espectroscopia de infravermelho (FTIR). Ao mesmo tempo, a calorimetria exploratória diferencial (DSC) também foi aplicada, pela simultaneidade do equipamento, obtendo-se informações relacionadas as entalpias envolvidas nos processos de evaporação e degradação. As análises foram realizadas a 5ºC/min e 20ºC/min, da temperatura ambiente até 300ºC, sob atmosfera inerte (N2) ou oxidativa (ar sintético) com fluxos de 50mL/min e 100mL/min. Os resultados obtidos, mediante a técnica de termogravimetria acoplada a de infravermelho com transformada de Fourier, mostrarou-se eficaz para se analisar a estabilidade térmica, entalpia de vaporização e a composição dos produtos do aquecimento do querosene, bioquerosene do óleo de babaçu, e das blendas de 10% e 20% de bioquerosene em querosene. Os resultados mostraram que os combustíveis analisados são sensíveis às variações da taxa de aquecimento. A medida que aumentou a taxa de aquecimento, aumentou-se a estabilidade térmica e diminuiu-se a entalpia de vaporização. Mostrou-se que a adição de bioquerosene do óleo de babaçu ao querosene não interferiu significativamente na estabilidade térmica do querosene. Mediante o resultado de espectrometria observou-se que os combustíveis analisados são oxidativamente estáveis quando submetidos às condições termodinâmicas dos ensaios realizados. A adição do bioqueroene do óleo de babaçu ao querosene de aviação não interferiu significativamente na estabilidade térmica oxidativa do querosene de aviação. ____________________________________________________________________________ ABSTRACTToday all energy sectors are modernizing towards building energy consumption technologies with environmental quality, in order to contribute to the reduction of carbon dioxide emissions released into the atmosphere, and thus become one of the sectors less dependent on energy sources minerals. The airlines in the world are being pressured by law to adopt biofuels as an energy source on the aircraft. Thus, this study tried to verify how much the addition of babassu oil to biokerosene jet fuel interferes with the thermal stability of the fuel. And verified the quality of the gases from burning processes. Biokerosene was produced from babassu oil through transesterification process, and then vacuum distillation. The jet fuel was purchased in Airfield Botelho along the BR-251 output São Sebastião Distrito Federal to Unai Minas Gerais. The blends were prepared in the proportions of 10% and 20% by volume of Biokerosene in kerosene. These fuels, and blends of obtaining intermediates Biokerosene babassu oil were analyzed by infrared spectroscopy by Attenuated Total Reflectance (Attenuated Total Reflectance, ATR) to assess the efficacy of transesterification and the functional groups present in these materials. Furthermore, fuels and blends were subjected to thermogravimetric analysis (TGA) coupled with infrared spectroscopy (FTIR). At the same time, the differential scanning calorimetry (DSC) was also applied by simultaneous equipment, obtaining the related information involved in Enthalpy of Evaporation and degradation processes. The analyzes were performed at 5ºC/min and 20ºC/min from room temperature to 300ºC under inert atmosphere (N2), or oxidative (synthetic air) flow to 50 mL/min and 100 ml/min. The results obtained by thermogravimetry coupled with infrared technique Fourier transform, mostrarou is effective to analyze the thermal stability of vaporization Enthalpy and composition of products of kerosene heater, Biokerosene babassu oil, and blends of 10% and 20% in kerosene biokerosene. The analyzed results showed that the fuels are sensitive to heating rate variations. As the increased rate of heating, is increased and decreased thermal stability to heat of vaporization. It was shown that the addition of bio-kerosene babassu oil kerosene did not interfere significantly in the thermal stability of kerosene. Upon the result of spectrometry it was found that the analyzed fuels are oxidatively stable when subjected to conditions of thermodynamic ensaoios performed. The addition of the babassu to aviation kerosene oil bioqueroene did not significantly interfere in the oxidative thermal stability of jet fuel

  • Blendas de bioquerosene e querosene de aviação : caracterização térmica e espectrométrica
    2014
    Co-Authors: Freire, Alair Pereira
    Abstract:

    Hoje todos os setores energéticos estão se modernizando no sentido de criarem tecnologias de consumo de energia com qualidade ambiental, a fim de contribuírem com a diminuição das emissões de gás carbônico emitidos na atmosfera, e consequentemente se tornar um dos setores menos dependentes da energia de fontes minerais. As empresas do setor aéreo estão sendo pressionadas por lei a adotarem biocombustíveis como fonte de energia nas aeronaves. Deste modo, este trabalho tratou de verificar o quanto a adição do bioquerosene do óleo de babaçu ao querosene de aviação interfere na estabilidade térmica do combustível. E verificou a qualidade dos gases provenientes dos processos de queima. O bioquerosene foi produzido a partir do óleo de babaçu, mediante processo de transesterificação, e em seguida a destilação a vácuo. O querosene de aviação foi adquirido no Aeródromo Botelho às margens da BR-251 saída de São Sebastião Distrito Federal para Unaí Minas Gerais. As blendas foram preparadas nas proporções de 10% e 20% em volume de bioquerosene em querosene de aviação. Esses combustíveis, blendas e os produtos intermediários da obtenção do bioquerosene de babaçu foram analisados por espectroscopia de infravermelho por Reflectância Total Atenuada (Attenuated Total Reflectance, ATR) a fim de avaliar a eficácia da transesterificação e os grupos funcionais presentes nesses materiais. Além disso, os combustíveis e blendas foram submetida à análise de termogravimétrica (TGA) acoplada a espectroscopia de infravermelho (FTIR). Ao mesmo tempo, a calorimetria exploratória diferencial (DSC) também foi aplicada, pela simultaneidade do equipamento, obtendo-se informações relacionadas as entalpias envolvidas nos processos de evaporação e degradação. As análises foram realizadas a 5ºC/min e 20ºC/min, da temperatura ambiente até 300ºC, sob atmosfera inerte (N2) ou oxidativa (ar sintético) com fluxos de 50mL/min e 100mL/min. Os resultados obtidos, mediante a técnica de termogravimetria acoplada a de infravermelho com transformada de Fourier, mostrarou-se eficaz para se analisar a estabilidade térmica, entalpia de vaporização e a composição dos produtos do aquecimento do querosene, bioquerosene do óleo de babaçu, e das blendas de 10% e 20% de bioquerosene em querosene. Os resultados mostraram que os combustíveis analisados são sensíveis às variações da taxa de aquecimento. A medida que aumentou a taxa de aquecimento, aumentou-se a estabilidade térmica e diminuiu-se a entalpia de vaporização. Mostrou-se que a adição de bioquerosene do óleo de babaçu ao querosene não interferiu significativamente na estabilidade térmica do querosene. Mediante o resultado de espectrometria observou-se que os combustíveis analisados são oxidativamente estáveis quando submetidos às condições termodinâmicas dos ensaios realizados. A adição do bioqueroene do óleo de babaçu ao querosene de aviação não interferiu significativamente na estabilidade térmica oxidativa do querosene de aviação. ____________________________________________________________________________ ABSTRACTToday all energy sectors are modernizing towards building energy consumption technologies with environmental quality, in order to contribute to the reduction of carbon dioxide emissions released into the atmosphere, and thus become one of the sectors less dependent on energy sources minerals. The airlines in the world are being pressured by law to adopt biofuels as an energy source on the aircraft. Thus, this study tried to verify how much the addition of babassu oil to biokerosene jet fuel interferes with the thermal stability of the fuel. And verified the quality of the gases from burning processes. Biokerosene was produced from babassu oil through transesterification process, and then vacuum distillation. The jet fuel was purchased in Airfield Botelho along the BR-251 output São Sebastião Distrito Federal to Unai Minas Gerais. The blends were prepared in the proportions of 10% and 20% by volume of Biokerosene in kerosene. These fuels, and blends of obtaining intermediates Biokerosene babassu oil were analyzed by infrared spectroscopy by Attenuated Total Reflectance (Attenuated Total Reflectance, ATR) to assess the efficacy of transesterification and the functional groups present in these materials. Furthermore, fuels and blends were subjected to thermogravimetric analysis (TGA) coupled with infrared spectroscopy (FTIR). At the same time, the differential scanning calorimetry (DSC) was also applied by simultaneous equipment, obtaining the related information involved in Enthalpy of Evaporation and degradation processes. The analyzes were performed at 5ºC/min and 20ºC/min from room temperature to 300ºC under inert atmosphere (N2), or oxidative (synthetic air) flow to 50 mL/min and 100 ml/min. The results obtained by thermogravimetry coupled with infrared technique Fourier transform, mostrarou is effective to analyze the thermal stability of vaporization Enthalpy and composition of products of kerosene heater, Biokerosene babassu oil, and blends of 10% and 20% in kerosene biokerosene. The analyzed results showed that the fuels are sensitive to heating rate variations. As the increased rate of heating, is increased and decreased thermal stability to heat of vaporization. It was shown that the addition of bio-kerosene babassu oil kerosene did not interfere significantly in the thermal stability of kerosene. Upon the result of spectrometry it was found that the analyzed fuels are oxidatively stable when subjected to conditions of thermodynamic ensaoios performed. The addition of the babassu to aviation kerosene oil bioqueroene did not significantly interfere in the oxidative thermal stability of jet fuel

Martínez Ibáñez Lázaro - One of the best experts on this subject based on the ideXlab platform.

  • Determination of the fuels dielectric properties, their mixtures and soil. Their impact on use of energy resources in the determination of environmental contamination
    'Corporation Universidad de la Costa CUC', 2019
    Co-Authors: García Reina Francisco, Méndez García Amarilys, Martínez Ibáñez Lázaro
    Abstract:

    The study of the dielectric properties of materials is one of the main tools currently used for their characterization, both structurally and from the point of view of molecular interactions. In our University it has been used in the study of fuels and their mixtures: gasoline-alcohol and fossil biodiesel-Diesel, since it allows determining the mechanisms of molecular interaction present in the mixtures, both of polar and non-polar substances, which determines the optimal concentrations of the components in the mixture, in terms of their stability, free energy, entropy, Enthalpy of Evaporation, as well as the energy of cohesion and dielectric relaxation mechanisms. These properties of fuels are what determine, in the first instance, the combustion efficiency. On the other hand, the same technique applied to soils makes it possible to determine the humidity and, more importantly, the contamination of the soils by fuels and lubricants. Then, with the same experimental setup, the structural and dynamic properties of fuels, their mixtures and lubricants can be determined, which are closely related to the efficient use of these, as well as the contamination of soils by these same chemical agents. The results of the dielectric characterization and its relationship with the molecular interaction energies of the alcohol-gasoline mixtures, biodiesel-fossil Diesel and the determination of the influence of humidity and fuel contamination on the dielectric properties of the floors.El estudio de las propiedades dieléctricas de los materiales es una de las principales herramientas usadas actualmente para su caracterización, tanto estructuralmente como desde el punto de vista de las interacciones moleculares. En nuestra Universidad se ha venido utilizando en el estudio de los combustibles y sus mezclas: gasolina-alcohol y biodieselDiesel fósil, ya que permite determinar los mecanismos de interacción molecular presentes en las mezclas, tanto de sustancias polares como apolares, lo cual determina las concentraciones óptimas de los componentes en la mezcla, en cuanto a su estabilidad, energía libre, entropía, entalpía de la evaporación, así como la energía de cohesión y de los mecanismos de relajación dieléctrica. Estas propiedades de los combustibles son las que determinan, en primera instancia, la eficiencia de la combustión. Por otro lado, la misma técnica aplicada a los suelos permite determinar la humedad y lo que es más importante, la contaminación de los mismos por combustibles y lubricantes. Luego, con el mismo montaje experimental se pueden determinar las propiedades estructurales y dinámicas de los combustibles, sus mezclas y lubricantes, las cuales están estrechamente relacionadas con el uso eficiente de estos, así como la contaminación de los suelos por estos mismos agentes químicos. Se presentan los resultados de la caracterización dieléctrica y su relación con las energías de interacción molecular, de las mezclas alcohol-gasolina, biodiesel-Diesel fósil y la determinación de la influencia de la humedad y de la contaminación por combustibles en las propiedades dieléctricas de los suelos

  • Determinación de las propiedades dielectricas de los combustibles, sus mezclas y del suelo, así como su impacto en un uso eficiente de los recurso energéticos y en la determinación de la contaminación ambiental.
    'Corporation Universidad de la Costa CUC', 2019
    Co-Authors: García Reina Francisco, Méndez García Amarilys, Martínez Ibáñez Lázaro
    Abstract:

    The study of the dielectric properties of materials is one of the main tools currently used for their characterization, both structurally and from the point of view of molecular interactions. In our University it has been used in the study of fuels and their mixtures: gasoline-alcohol and fossil biodiesel-Diesel, since it allows determining the mechanisms of molecular interaction present in the mixtures, both of polar and non-polar substances, which determines the optimal concentrations of the components in the mixture, in terms of their stability, free energy, entropy, Enthalpy of Evaporation, as well as the energy of cohesion and dielectric relaxation mechanisms. These properties of fuels are what determine, in the first instance, the combustion efficiency. On the other hand, the same technique applied to soils makes it possible to determine the humidity and, more importantly, the contamination of the soils by fuels and lubricants. Then, with the same experimental setup, the structural and dynamic properties of fuels, their mixtures and lubricants can be determined, which are closely related to the efficient use of these, as well as the contamination of soils by these same chemical agents. The results of the dielectric characterization and its relationship with the molecular interaction energies of the alcohol-gasoline mixtures, biodiesel-fossil Diesel and the determination of the influence of humidity and fuel contamination on the dielectric properties of the floors.El estudio de las propiedades dieléctricas de los materiales es una de las principales herramientas usadas actualmente para su caracterización, tanto estructuralmente como desde el punto de vista de las interacciones moleculares. En nuestra Universidad se ha venido utilizando en el estudio de los combustibles y sus mezclas: gasolina-alcohol y biodieselDiesel fósil, ya que permite determinar los mecanismos de interacción molecular presentes en las mezclas, tanto de sustancias polares como apolares, lo cual determina las concentraciones óptimas de los componentes en la mezcla, en cuanto a su estabilidad, energía libre, entropía, entalpía de la evaporación, así como la energía de cohesión y de los mecanismos de relajación dieléctrica. Estas propiedades de los combustibles son las que determinan, en primera instancia, la eficiencia de la combustión. Por otro lado, la misma técnica aplicada a los suelos permite determinar la humedad y lo que es más importante, la contaminación de los mismos por combustibles y lubricantes. Luego, con el mismo montaje experimental se pueden determinar las propiedades estructurales y dinámicas de los combustibles, sus mezclas y lubricantes, las cuales están estrechamente relacionadas con el uso eficiente de estos, así como la contaminación de los suelos por estos mismos agentes químicos. Se presentan los resultados de la caracterización dieléctrica y su relación con las energías de interacción molecular, de las mezclas alcohol-gasolina, biodiesel-Diesel fósil y la determinación de la influencia de la humedad y de la contaminación por combustibles en las propiedades dieléctricas de los suelos

García Reina Francisco - One of the best experts on this subject based on the ideXlab platform.

  • Determination of the fuels dielectric properties, their mixtures and soil. Their impact on use of energy resources in the determination of environmental contamination
    'Corporation Universidad de la Costa CUC', 2019
    Co-Authors: García Reina Francisco, Méndez García Amarilys, Martínez Ibáñez Lázaro
    Abstract:

    The study of the dielectric properties of materials is one of the main tools currently used for their characterization, both structurally and from the point of view of molecular interactions. In our University it has been used in the study of fuels and their mixtures: gasoline-alcohol and fossil biodiesel-Diesel, since it allows determining the mechanisms of molecular interaction present in the mixtures, both of polar and non-polar substances, which determines the optimal concentrations of the components in the mixture, in terms of their stability, free energy, entropy, Enthalpy of Evaporation, as well as the energy of cohesion and dielectric relaxation mechanisms. These properties of fuels are what determine, in the first instance, the combustion efficiency. On the other hand, the same technique applied to soils makes it possible to determine the humidity and, more importantly, the contamination of the soils by fuels and lubricants. Then, with the same experimental setup, the structural and dynamic properties of fuels, their mixtures and lubricants can be determined, which are closely related to the efficient use of these, as well as the contamination of soils by these same chemical agents. The results of the dielectric characterization and its relationship with the molecular interaction energies of the alcohol-gasoline mixtures, biodiesel-fossil Diesel and the determination of the influence of humidity and fuel contamination on the dielectric properties of the floors.El estudio de las propiedades dieléctricas de los materiales es una de las principales herramientas usadas actualmente para su caracterización, tanto estructuralmente como desde el punto de vista de las interacciones moleculares. En nuestra Universidad se ha venido utilizando en el estudio de los combustibles y sus mezclas: gasolina-alcohol y biodieselDiesel fósil, ya que permite determinar los mecanismos de interacción molecular presentes en las mezclas, tanto de sustancias polares como apolares, lo cual determina las concentraciones óptimas de los componentes en la mezcla, en cuanto a su estabilidad, energía libre, entropía, entalpía de la evaporación, así como la energía de cohesión y de los mecanismos de relajación dieléctrica. Estas propiedades de los combustibles son las que determinan, en primera instancia, la eficiencia de la combustión. Por otro lado, la misma técnica aplicada a los suelos permite determinar la humedad y lo que es más importante, la contaminación de los mismos por combustibles y lubricantes. Luego, con el mismo montaje experimental se pueden determinar las propiedades estructurales y dinámicas de los combustibles, sus mezclas y lubricantes, las cuales están estrechamente relacionadas con el uso eficiente de estos, así como la contaminación de los suelos por estos mismos agentes químicos. Se presentan los resultados de la caracterización dieléctrica y su relación con las energías de interacción molecular, de las mezclas alcohol-gasolina, biodiesel-Diesel fósil y la determinación de la influencia de la humedad y de la contaminación por combustibles en las propiedades dieléctricas de los suelos

  • Determinación de las propiedades dielectricas de los combustibles, sus mezclas y del suelo, así como su impacto en un uso eficiente de los recurso energéticos y en la determinación de la contaminación ambiental.
    'Corporation Universidad de la Costa CUC', 2019
    Co-Authors: García Reina Francisco, Méndez García Amarilys, Martínez Ibáñez Lázaro
    Abstract:

    The study of the dielectric properties of materials is one of the main tools currently used for their characterization, both structurally and from the point of view of molecular interactions. In our University it has been used in the study of fuels and their mixtures: gasoline-alcohol and fossil biodiesel-Diesel, since it allows determining the mechanisms of molecular interaction present in the mixtures, both of polar and non-polar substances, which determines the optimal concentrations of the components in the mixture, in terms of their stability, free energy, entropy, Enthalpy of Evaporation, as well as the energy of cohesion and dielectric relaxation mechanisms. These properties of fuels are what determine, in the first instance, the combustion efficiency. On the other hand, the same technique applied to soils makes it possible to determine the humidity and, more importantly, the contamination of the soils by fuels and lubricants. Then, with the same experimental setup, the structural and dynamic properties of fuels, their mixtures and lubricants can be determined, which are closely related to the efficient use of these, as well as the contamination of soils by these same chemical agents. The results of the dielectric characterization and its relationship with the molecular interaction energies of the alcohol-gasoline mixtures, biodiesel-fossil Diesel and the determination of the influence of humidity and fuel contamination on the dielectric properties of the floors.El estudio de las propiedades dieléctricas de los materiales es una de las principales herramientas usadas actualmente para su caracterización, tanto estructuralmente como desde el punto de vista de las interacciones moleculares. En nuestra Universidad se ha venido utilizando en el estudio de los combustibles y sus mezclas: gasolina-alcohol y biodieselDiesel fósil, ya que permite determinar los mecanismos de interacción molecular presentes en las mezclas, tanto de sustancias polares como apolares, lo cual determina las concentraciones óptimas de los componentes en la mezcla, en cuanto a su estabilidad, energía libre, entropía, entalpía de la evaporación, así como la energía de cohesión y de los mecanismos de relajación dieléctrica. Estas propiedades de los combustibles son las que determinan, en primera instancia, la eficiencia de la combustión. Por otro lado, la misma técnica aplicada a los suelos permite determinar la humedad y lo que es más importante, la contaminación de los mismos por combustibles y lubricantes. Luego, con el mismo montaje experimental se pueden determinar las propiedades estructurales y dinámicas de los combustibles, sus mezclas y lubricantes, las cuales están estrechamente relacionadas con el uso eficiente de estos, así como la contaminación de los suelos por estos mismos agentes químicos. Se presentan los resultados de la caracterización dieléctrica y su relación con las energías de interacción molecular, de las mezclas alcohol-gasolina, biodiesel-Diesel fósil y la determinación de la influencia de la humedad y de la contaminación por combustibles en las propiedades dieléctricas de los suelos

Bert G De ,with - One of the best experts on this subject based on the ideXlab platform.

  • Parametrizing hydrogen bond interactions in dissipative particle dynamics simulations:the case of water, methanol and their binary mixtures
    'Elsevier BV', 2020
    Co-Authors: Kacar G Gökhan, Bert G De ,with
    Abstract:

    \u3cp\u3eSimulating water has always been a challenge. Due to the intrinsic hydrogen bond interactions, water exhibits structural properties, such as a tetrahedral coordination resulting in a specific Radial Distribution Function (RDF), which are not trivial to predict computationally. In this paper, we attempt to use coarse-grained Dissipative Particle Dynamics (DPD) simulations to parameterize the hydrogen bond interactions without violating the classical DPD framework. We model the hydrogen bond interactions by incorporating a Morse potential, where the parameters are computed by taking the experimental Enthalpy of Evaporation and hydrogen bond distances as reference. We show that with the proposed procedure the RDF, the coordination number, the isothermal compressibility, and the three-body angular distributions (to demonstrate the tetrahedral structure) of pure water are predicted in great extent compatible with the experiments. To test the applicability of the procedure to mixtures, we simulated pure methanol and methanol/water mixtures at different molar fractions. The predicted RDF profiles for methanol-methanol, methanol-water and water-water represent the characteristic experimental RDF behavior. Moreover, the calculated negative excess volumes as a function of mole fraction compare quite well with the experimentally observed excess volumes. Our findings motivate the further development and use of DPD simulations in modeling hydrogen bond interactions, which are crucial not only in water (or alcohols), but in more complex systems such as biomolecules, proteins or biopolymers.\u3c/p\u3