Study Of Performance And Characteristics Of Materials Under Extreme Environment Using The Reaxff Reactive Molecular Dynamics Simulations

The primary focus of this work is the study of different materials at extreme environment. These extreme environments include Atomic Oxygen (AO) impacts, ice cluster impacts, noble gas ions irradiation and electron irradiation on different materials. AO is the most abundant element in the low Earth orbit (LEO). It is the result of the dissociation of molecular oxygen by ultraviolet radiation from the sun. In the LEO, AO collides with the materials used on spacecraft surfaces and causes degradation of these materials. The degradation of the materials on the surface of spacecraft at LEO has been a significant problem for a long time. Kapton polyimide, polyhedral oligomeric silsesquioxane (POSS), silica, and Teflon are the materials used in spacecraft industry. Degradation caused by AO impact is an important issue in these materials applications on spacecraft surface. To investigate the surface chemistry of these materials in exposure to space AO, a computational chemical evaluation of the Kapton polyimide, POSS, amorphous silica, and Teflon was performed in separate simulations under similar conditions. For performing these simulations, the ReaxFF reactive force-field program was used, which provides the computational tool required to perform molecular dynamics (MD) simulations on system sizes sufficiently large to describe the full chemistry of the reactions. Using these simulations, the effects of AO impact on different materials and the role of impact energies, the content of material, and the temperature of material on their behavior are studied. The ReaxFF results indicate that Kapton is less resistant than Teflon against AO damage. These results are in good agreement with the MISSE experimental results. In the MISSE projects, the mass loss of different materials is studied during space missions. These simulations indicate that the amorphous silica shows the highest stability among these materials before the start of the highly exothermic silicon oxidation. We have verified that adding silicon to the bulk of the Kapton structure enhances the stability of the Kapton against AO impact. Our canonical MD simulations demonstrate that an increase in the heat transfer in materials during AO impact can provide a considerable decrease in the disintegration of the material. This effect is especially relevant in silica AO collision. During aircraft or spacecraft missions, ice accumulates on different parts of their surface. We studied the dynamics of the collisions between amorphous silica structures and amorphous and crystal ice clusters with impact velocities of 1, 4 and 7 km/s using the ReaxFF reactive molecular dynamics simulation method. The 1km/s and lower impact velocities can happen during aircraft missions and the impact velocities higher than 1 km/s can happen during spacecraft missions. The initial ice clusters consist of 150 water molecules for the amorphous ice cluster and 128 water molecules for the crystal ice cluster. The ice clusters are collided on the surface of amorphous fully oxidized and suboxide silica. These simulations show that at 1 km/s impact velocities, all the ice clusters accumulate on the surface and at 4 km/s and 7 km/s impact velocities, some of the ice cluster molecules bounce back from the surface. We also studied the effect of the second ice cluster impacts on the surfaces which are fully covered with ice, in particular their mass loss/accumulation. These studies show that at 1 km/s impacts, the entire ice cluster accumulates on the silica surface. At 7 km/s impact velocity some ice molecules, which are part of the ice layers accreted on the silica surface, will separate from the ice layers on the surface. At 4 km/s ice cluster impact, ice accumulation is observed for the crystal ice cluster impacts and ice separation is observed for the amorphous ice impacts. Observing the temperatures of the ice clusters during the collisions indicates that the possibility of electron excitation at impact velocities less than 10 km/s is minimal and ReaxFF reactive molecular dynamics simulation can predict the chemistry of these hypervelocity impacts.However, at impact velocities close to 10 km/s the average temperature of the impacting ice clusters increase to about 2000K, with individual molecules occasionally reaching temperatures of over 8000K and thus it will be prudent to consider the concept of electron excitation at these higher impact velocities, which goes beyond the current ReaxFF ability. An important parameter affecting the ability to remove this ice from the surface is the heat transfer characteristics of the accumulated ice. The ice heat transfer is related to the process of ice formation and its density and internal structure. We investigated the effects of ice and silica structure and the ice cluster attachment mechanism to the silica surface on the thermal conductivity (TC) of the attached ice cluster using the ReaxFF reactive molecular dynamics method. The purpose of this study is to investigate the thermal transport in amorphous and crystalline ice after deposition on the silica surfaces. A dual thermostat method was applied for the calculation of TC values. The validity of this method was verified by comparing the calculated values of TC for crystal and amorphous ice with available experimental values. Our calculations show that the TC value for both crystal and amorphous ice drop after deposition on the silica surfaces. This decrease in the TC is more significant for the ice deposition on suboxide silica surfaces. Furthermore, crystal ice shows higher TC values than amorphous ice after accumulation. However, when crystal ice impacts on the silica surface at 1 km/s impact speed, the crystalline shape of the ice cluster is lost to a considerable level and the TC values obtained for the ice clusters in such cases are closer to amorphous ice TC values. We observed a decrease in the TC values when ionic species are added inside the ice clusters. We studied Kr noble gas ions irradiations on graphene, and the subsequent annealing of the irradiated graphene. Different types of defects were generated in graphene after noble gas ion irradiations. Kr irradiation mostly caused mono vacancy defects in graphene while light noble v gas ions can mostly generate Stone-Wales defects in graphene. The irradiated graphene was annealed between 300K and 2000K and the reconstruction of the defects was studied. In order to study the electron beam irradiation on Kapton using molecular simulation, electron beams irradiation at random positions of Kapton are modeled. For changing the amount of energy transfer to Kapton, each electron beam is irradiated for 1fs or 2fs. The temperature evolution and chemical composition changes in Kapton during and after electron beam irradiation was studied. The changes in chemical composition of Kapton are compared to the experimental results. This study shows that the time of each electron beam irradiation has considerable effect on the amount of energy transferred to Kapton. Kapton decomposition takes place at different Kapton temperatures under different electron irradiation conditions. At the start of decomposition, small molecules separate from the surface and with continuing electron irradiation, larger molecules start to separate from the surface. As our simulations demonstrate, ReaxFF can provide a cost-effective screening tool for future material optimization for applications in extreme environments.