Gas hydrates are unique water inclusion compounds containing gas. Interest in gas hydrates has growth enormously over the past several years resulting from the wide range of energy applications involved both water and gas. The research on gas hydrates is particularly rich, bringing together a wide ranging of multidisciplinary topics. This mini course will introduce gas hydrates, focusing on the fundamental properties (structure, nucleation, growth) and thermodynamics (phase equilibria). The discussion will provide specific examples on the applications of gas hydrates and the many tools often used for the characterization of gas hydrates.

Introductory (hands-on) course about COSMO based models and freely available tools.

Course content:

- Differences between COSMO and COSMO-RS/SAC

- Basic use of the JCOSMO package

- Sigma profiles and the LVPP-sigma profile database

- Explaining negative and positive deviations from the Raoult’s law

- Tools for the creation of sigma profiles

- Statistical thermodynamics introduction

- COSMO-SAC equations

- Vapor-liquid equilibrium for simple substances, polymers, ionic liquids and deep eutectic solvents

- Solute distribution in different phases, octanol/water partition coefficients

- Solid-liquid equilibrium

- COSMO-SAC-Phi introduction

Why are good models so important for industrial plants? Why do they matter? We will see some projects and problem investigations over different plants within the Solvay, Paulínia site. The cases succeeded or had impact over industrial production because of its models. We will show how simulations were developed over years and its importance for us on daily decisions to major changes on our production.

*Depending on the sanitary conditions related with the COVID-19 pandemic, this mini course might be offered within Solvay's process plant in Paulínia.

Ionic liquids are salts formed by molecular or hybrid ions. They have been referred as possible ‘‘green’’ solvents due to the very low vapor pressure and therefore very low gas emissions. Moreover, they normally present great stability in a large temperature range. Through the adequate combination of cations and anions, the design of ionic liquids can enable the development of more efficient processes and products. Ionic liquids can be used in different applications including catalytic reactions, separation processes, electrochemical devices, engineering fluids, among other uses. The course will discuss the synthesis and characterization of this kind of chemicals, as well as main properties and applications. It is an introductory course. The experimental part will include the synthesis and main handling care of ammonium carboxylate ionic liquids.

This workshop will provide participants with a basic introduction to molecular modeling fundamentals. In the first session, we will describe the essential features of a simulations, explain how simple force fields work, and how to compute thermodynamic and transport properties from the output of a simulation. We will then work on some simple examples using the LAMMPS molecular dynamics package. On the second day, we will extend our discussion to the use of Monte Carlo simulations and show how this method is useful for computing phase equilibria. We will carry out some examples using the Cassandra Monte Carlo package (using the mosdef_cassandra extension). If there is time at the end, students can work on setting up projects related to their research interests.

Every equation of state (cubic, SAFT or other types) can be considered as a model for the residual Helmholtz energy in terms of composition, temperature and molar volume. The first part of this mini course will refresh the basic conditions of phase equilibrium and how different thermodynamic properties, including fugacity coefficients, can be obtained from an equation of state. Then, important algorithms like the ones for flash and phase envelope calculations will be discussed in detail. We will also emphasize the possibility of applying the continuation method proposed by Michelsen to other applications, including GPEC (binary systems) and three-phase boundaries for multicomponent mixtures. There will be a hands-on session, for which the students can choose Fortran and/or Python, to start developing their own codes.