The deoxygenation process in water used in well injection operations is an important matter to eliminate corrosion in the petroleum industry. This study used molecular dynamics simulations to understand the behavior of siloxane surfaces by studying the surface properties with two functional groups attached to the end of siloxane and their effect on the deoxygenation process. The simulations were performed using LAMMPS to characterize surface properties. Jmol software version 14 was used to generate siloxane chains with (8, 20, and 35) repeat units. We evaluated properties such as total energy, surface tension, and viscosity. Then, we used siloxane as a membrane to compare the efficiency of deoxygenation for both types of functional groups. The results indicated that longer chain lengths increased the total energy and viscosity while decreasing surface tension. Replacing methyl groups with trifluoromethyl (CF3) groups increased all the above mentioned properties in varying proportions. Trifluoromethyl (CF3) groups showed better removal efficiency than methyl (CH3) groups but allowed more water to pass. Furthermore, the simulations were run using the class II potential developed by Sun, Rigby, and others within an explicit-atom (EA) model. This force field is universally applicable to the atomistic simulation of polymers, inorganic small molecules, and common organic molecules.

The de-oxygenation process in water used in well injection operations is an important matter to eliminate corrosion in petroleum industry. This study used molecular dynamics simulations to understand the behavior of siloxane surface through studding the surface properties with two functional groups attached to the end of siloxane and their effect on de-oxygenation process. The simulations were performed using LAMMPS to characterize of surface properties. Jmol software was used to generate siloxane chains with (8, 20, and 35) repeat units. Firstly, we evaluated properties such as total energy, surface tension and viscosity. Then, we used siloxane as a membrane to compare the efficiency of de-oxygenation for the both types of functional groups. The results indicated that longer chains length increased total energy, viscosity while decreased surface tension. Replacing methyl groups with trifluoromethyl (CF3) groups increased all the above mentioned properties in varying proportions. Trifluoromethyl (CF3) groups showed better removal efficiency than methyl (CH3) groups but allowed more water to pass. Furthermore, the simulations were run using the class II potential developed by Sun, Rigby, and others within an explicit-atom (EA) model.

Due to the increasing industrialization and urbanization, the requirement of clean water has been growing quite fast and it has the potential to keep increasing. There are many regions facing water crisis even some countries with a rich water source. In this study, three types of water (tap, ground, and light sewage) have been collected from different places in Ibrahim Ahmad site in Sulaymaniyah city/Kurdistan region – Iraq. The research studies the effects of plant membrane method, and aquatic plant system on the improvement of pH, turbidity, hardness, and total organic carbon (TOC) of water samples. In the plant membrane, palm leaves were crushed and used as a powder in filter bags; whereas in the aquatic plant system, vine stems were used by growing up the vines. The experimental results showed that the pH, hardness, turbidity, and TOC of water samples after using palm leaves powder and vine stems have been changed significantly with slight variation in some test results. The results of turbidity showed that using palm leaves powder as plant membrane was more effective than the vine stems in an aquatic plant system. On the other hand, the results of hardness and TOC tests of all water samples after using both methods proved that the vine stems method was more reliable than the palm leaves method. Finally, the pH results of all water samples after using both methods have been decreased to the normal range with a slight variation between the vine stems and palm leaves methods.