Infrastructure
Our group has five laboratories, three of which are experimental and two computational. The computer labs are where we develop theoretical thermodynamics, process modeling, molecular simulation, precipitation of waxes, asphaltenes, colloids, hydrate formation, multiphase flow via Lattice-Boltzmann, among others. In addition to desktop computers, these laboratories count with computer support provided by our supercomputer, in which works are developed mainly in the area of molecular dynamics and Lattice-Boltzmann.
The three experimental laboratories are responsible for research in experimental thermodynamics applied to oil and gas industry interest systems. Among the main lines of research, there are the determination of PVT properties, phase transition of reservoir fluids and asphaltene phase formation, crystallization processes, and chromatographic separation of biomolecules. All experimental laboratories have state-of-the-art equipment for conducting research, emphasizing the photochemical reactor and on the PVT cell, mainly used for studies on the phase inversion in systems containing supercritical carbon dioxide.
The Micro DSC 7 Evo calorimeter measures the heat flux when a sample is heated or cooled. Since this is a micro calorimeter only a small sample is needed. This equipment can be used to measure solid-liquid equilibria in systems containing, waxes, gas hydrates, salts, among others in pressures up to 1000 bar. It can also be used to measure the heat capacity of solids and liquids.
The High Pressure Fluid Cells are used to perform phase transition experiments such as liquid-vapor, liquid-liquid-vapor, solid-liquid and barotropic inversion. The Cells can also be used to perform high pressure chemical reactions such as polymerization and other catalytic reactions. Currently there are 3 different High Pressure Fluid-Cells available, all of them in-house developed. All of the Cells can reach temperatures between -20ºC and 200ºC and pressures up to 1000 bar. The cells have volumes between 30ml and 100ml, front and side viewing windows and a feeding system. One of the cells also has a sampler system (ROLSI) witch allows each phase to be individually sampled in order to determine it’s composition. A digital microscope allows safe and accurate visualization through one of the windows.
The High pressure density meter measures the density of liquid and gaseous samples in temperatures up to 200ºC and pressures up to 500 bar. The Low pressure density and sound velocity meter measures the density and the speed of sound of liquid and gaseous samples in temperatures up to 70ºC and pressures up to 3 bar. The DSA 5000 M can also determine the concentration of binary and ternary mixtures containing acids, bases, alcohols and sugars.
The Digital Refractometer RX-7000CX measures the Refractive index at constant temperature
The moisture content of a natural gas sample is an important parameter once the condensation of water can induce pipeline corrosion and blockage by hydrate formation. Furthermore, the minimum water content of natural gas is specified by regulatory agencies. Our apparatus for moisture measurement is comprised by a tunable diode laser spectroscopy (TDLAS) , a quartz-crystal micro-balance (QCM) and a dew point tester. Methane and carbon dioxide content are measurement using also a TDLAS. In all these apparatus is possible to use both synthetic gaseous samples and commercial natural gas samples.
Although the Pilot Plant (PP) has been designed for aging studies in molecular sieves, it is a versatile unit that can contribute to elucidations on the dynamics of the adsorptive process by temperature modulation. In this PP, stream composition can be set as desired once it is possible to saturate the line with ethanol, heavy hydrocarbons, and water vapor, in addition to CH4, CO2, and N2 gases. It was designed to recirculate the gas stream from the adsorption and regeneration section to save gas during experiments. The pilot plant experiments can be done in pressure of up to 80 bar, columns' climatized environment can handle up to 60ºC, regeneration temperature can achieve 300ºC, and the minimum limit detection of water is around 20ppbV.
A simulated Moving Bed (SMB) is a continuous and counter-current process to separate similar molecules like enantiomers. This unit has six chromatographic columns, four HPLC pumps, and six switching valves that allow the unit to work in different operational modes. This unit can handle 30 liters per day and pressure to 100 bars. Furthermore, it has a chiral detector installed in the outlet streams, allowing online monitoring of enantiomers concentrations.
The Magnetic Suspension Balance (MSB) can work with pure gases, sub-critical fluid, and vapor plus gas in adsorption experiments using a pressure of up to 150 bar and temperature ranging from room temperature up to 400°C. The resolution of this equipment is around 10 micrograms, and it does not work in a static mode.
The Photochemical reactor is used to perform chemical synthesis employing light sources of different wave lengths. The apparatus is able to use blacklight (320 < λ < 400 nm), blue light (460 < λ < 470 nm), green light (520 < λ < 530 nm) and red light (620 < λ < 630 nm) to perform the reactions. The maximum operating temperature is 70ºC. This equipment is used to conduct different reactions such as asphaltene hydrogenation, UV assisted polymer reticulation and different biological applications.
The Crystallization analyzer. It is used to observe particle size distribution in crystallization processes.
Gibbs is the name given of a computer cluster available to all ATOMS members. At this time, it possesses 296 Central Processing Units (CPU's) and 16 General-Purpose Graphical Processing Units (GP-GPU's), which are mostly used for molecular simulations.
Software Development
Several research projects conducted at ATOMS involve the development of computer software, some of which are open-source codes made available under the GNU General Public License through GitHub:
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Code repository at GitHub:
Playmol
Playmol is a software developed in our group which is useful for generating initial configurations for Molecular Dynamics and Monte Carlo simulations.
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Github repository:
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User's Manual:
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Discussion Forum:
PyEquIon
A Python Package for Automatic Speciation Calculations of Aqueous Electrolyte Solutions with a web based user interface.
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Web based user interface
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Calculation modules
Estimation
Estimation is a Fortran Package Code and build recipes for parameter estimation of non-linear models.
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Github repository: https://iurisegtovich.github.io/estimation/