Question

Understanding the solubility of acid gases (e.g. CO2 and H2S ) in mixed solvents containing water is an important factor for the design, development and optimization of various industrial processes. Carbon dioxide, hydrogen sulphide and water are often found together in natural gas streams and also in oil reservoirs as part of enhanced oil recovery. The presence of these acid gases and water in these environments may cause negative impact on the oil industry such as corrosion and hydrate formation.

Q1. Explain in details How the solubility data of these acid gases in water would help ? ( e.g. what a one can calculate or simulate once the the solubility of these acid gases are obtained by molecular simulation, illustrate any chemistry and/or physics involved, ).
Q2. Once the solubility data of these gases in water are known , then do we use these solubility data to get any other information (e.g. thermodynamics properties) if yes then:
- What?
- How?

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Q1 – Molecular dynamics can be used to predict properties of molecules requiring the bulk effects, because it is much faster that other computational methods and therefore can be applied to systems with large number of molecules. The force field can be applied for acid gases in liquid phase at high pressure and temperature, and these data are comparable to experimental findings. For the industrial use it is important to understand the available experimental data and also to have a cheaper way for obtaining data, because there are numerous difficulties with obtaining data at high pressure or temperature. It is of great importance to investigate carbon dioxide-water interactions because the adsorption on a liquid agent is commonly used for removal of this gas from natural sources. For the industrial application it is very important to know the thermodynamic behavior over the wide range of temperature and pressure, especially to validate and develop thermodynamic models. Water-H2S system behavior is important for operation and design of pipelines because this gas can be found in many reservoirs....

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