Discrete potentials can describe properly the liquid vapor boundary that is necessary to
model th... more Discrete potentials can describe properly the liquid vapor boundary that is necessary to model the adsorption of gas molecules in mesoporous systems with computer simulations. Although there are some works in this subject, the simulations are still highly time - consuming. Here we show that an efficient alternative is to use the three - dimensional Ising model, which allows one to model large systems, with geometries as complex as required that accurately represent the liquid vapor boundary. In particular, we report molecular simulations of cylindrical pores of two different geometry, using a discrete potential. The effect of the length of the pore in the hysteresis loop for a finite pore and infinite one is studied in detail. Lastly, we compare our predictions with experimental results and find excellent agreement between the area of the hysteresis loop predicted for the finite pore and that found in adsorption/desorption experiments. Read it http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1070927 … 'Importance of pore length and geometry in the adsorption/desorption process' @tandfmaths
he connection between fundamental interactions acting in molecules in a fluid and macroscopically... more he connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and Brownian forces play in colloidal dispersions is also discussed. It is argued that many – body systems in which all these interactions take place can be accurately solved using computational simulation tools. One of those modern tools is the technique known as dissipative particle dynamics, which incorporates Brownian and hydrodynamic forces, as well as basic conservative interactions. A case study is reported, as an example of the applications of this technique, which consists of the prediction of the viscosity and friction between two opposing parallel surfaces covered with polymer chains, under the influence of a steady flow. This work is intended to serve as an introduction to the subject of colloidal dispersions and computer simulations, for last – year undergraduate students and beginning graduate students who are interested in beginning research in soft matter systems. To that end, a computational code is included that students can use right away to study complex fluids in equilibrium.
Discrete potentials can describe properly the liquid vapor boundary that is necessary to
model th... more Discrete potentials can describe properly the liquid vapor boundary that is necessary to model the adsorption of gas molecules in mesoporous systems with computer simulations. Although there are some works in this subject, the simulations are still highly time - consuming. Here we show that an efficient alternative is to use the three - dimensional Ising model, which allows one to model large systems, with geometries as complex as required that accurately represent the liquid vapor boundary. In particular, we report molecular simulations of cylindrical pores of two different geometry, using a discrete potential. The effect of the length of the pore in the hysteresis loop for a finite pore and infinite one is studied in detail. Lastly, we compare our predictions with experimental results and find excellent agreement between the area of the hysteresis loop predicted for the finite pore and that found in adsorption/desorption experiments. Read it http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1070927 … 'Importance of pore length and geometry in the adsorption/desorption process' @tandfmaths
he connection between fundamental interactions acting in molecules in a fluid and macroscopically... more he connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and Brownian forces play in colloidal dispersions is also discussed. It is argued that many – body systems in which all these interactions take place can be accurately solved using computational simulation tools. One of those modern tools is the technique known as dissipative particle dynamics, which incorporates Brownian and hydrodynamic forces, as well as basic conservative interactions. A case study is reported, as an example of the applications of this technique, which consists of the prediction of the viscosity and friction between two opposing parallel surfaces covered with polymer chains, under the influence of a steady flow. This work is intended to serve as an introduction to the subject of colloidal dispersions and computer simulations, for last – year undergraduate students and beginning graduate students who are interested in beginning research in soft matter systems. To that end, a computational code is included that students can use right away to study complex fluids in equilibrium.
Uploads
Papers by Ricardo Esparza
model the adsorption of gas molecules in mesoporous systems with computer simulations.
Although there are some works in this subject, the simulations are still highly time -
consuming. Here we show that an efficient alternative is to use the three - dimensional Ising
model, which allows one to model large systems, with geometries as complex as required
that accurately represent the liquid vapor boundary. In particular, we report molecular
simulations of cylindrical pores of two different geometry, using a discrete potential. The
effect of the length of the pore in the hysteresis loop for a finite pore and infinite one is
studied in detail. Lastly, we compare our predictions with experimental results and find
excellent agreement between the area of the hysteresis loop predicted for the finite pore and
that found in adsorption/desorption experiments.
Read it http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1070927 … 'Importance of pore length and geometry in the adsorption/desorption process' @tandfmaths
ON THE COMPUTATIONAL MODELING OF THE VISCOSITY OF COLLOIDAL DISPERSIONS AND ITS RELATION WITH BASIC MOLECULAR INTERACTIONS. Available from: https://www.researchgate.net/publication/278668932_ON_THE_COMPUTATIONAL_MODELING_OF_THE_VISCOSITY_OF_COLLOIDAL_DISPERSIONS_AND_ITS_RELATION_WITH_BASIC_MOLECULAR_INTERACTIONS [accessed Jun 18, 2015].
model the adsorption of gas molecules in mesoporous systems with computer simulations.
Although there are some works in this subject, the simulations are still highly time -
consuming. Here we show that an efficient alternative is to use the three - dimensional Ising
model, which allows one to model large systems, with geometries as complex as required
that accurately represent the liquid vapor boundary. In particular, we report molecular
simulations of cylindrical pores of two different geometry, using a discrete potential. The
effect of the length of the pore in the hysteresis loop for a finite pore and infinite one is
studied in detail. Lastly, we compare our predictions with experimental results and find
excellent agreement between the area of the hysteresis loop predicted for the finite pore and
that found in adsorption/desorption experiments.
Read it http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1070927 … 'Importance of pore length and geometry in the adsorption/desorption process' @tandfmaths
ON THE COMPUTATIONAL MODELING OF THE VISCOSITY OF COLLOIDAL DISPERSIONS AND ITS RELATION WITH BASIC MOLECULAR INTERACTIONS. Available from: https://www.researchgate.net/publication/278668932_ON_THE_COMPUTATIONAL_MODELING_OF_THE_VISCOSITY_OF_COLLOIDAL_DISPERSIONS_AND_ITS_RELATION_WITH_BASIC_MOLECULAR_INTERACTIONS [accessed Jun 18, 2015].