Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role in determining friction and wear behavior. One method researchers have used to explore tribochemistry is “reactive” molecular dynamics simulation based on empirical models that capture the formation and breaking of chemical bonds. This review summarizes studies that have been performed using reactive molecular dynamics simulations of chemical reactions in sliding contacts. Topics include shear-driven reactions between and within solid surfaces, between solid surfaces and lubricating fluids, and within lubricating fluids. The review concludes with a perspective on the contributions of reactive molecular dynamics simulations to the current understanding of tribochemistry, as well as opportunities for this approach going forward.

In the last few years, there is a general shift observable toward greener lubrication, fueled amongst others by policy initiatives such as the European Green Deal in consistency with the UN Sustainable Development Goals. At least 70 vol% of a lubricant is composed of a specific base oil, the rest is a variation of additives altering the lubricant properties (enhancing or suppressing existent base oil properties or adding new properties) to be operational for a particular field of application. So, in terms of sustainability, biodegradability, bioaccumulation, and toxicity the type of base oil plays a major role, which makes environmentally harmful petroleum-based lubricant formulations highly problematic for future applications. Hence, this leads to an ever-growing demand of environmentally friendly lubricant alternatives. Within the scope of this review lies the investigation of bio-based, bio-derived, and other sustainable lubricant components that could serve as promising replacements for conventional petroleum-based formulations, in accordance with the principles of green chemistry and tribology. As recycling is embraced by the term sustainability, waste-derived components of non-biological origin are also included in this work. An overview of studies on the tribological performance such as friction and wear properties of these sustainable and benign lubricant components is given. GRAPHICAL ABSTRACT

Low vapor pressure and several other outstanding properties make room-temperature ionic liquids attractive candidates as lubricants for machine elements in space applications. Ensuring sufficient liquid lubricant supply under space conditions is challenging, and consequently, such tribological systems may operate in boundary lubrication conditions. Under such circumstances, effective lubrication requires the formation of adsorbed or chemically reacted boundary films to prevent excessive friction and wear. In this work, we evaluated hydrocarbon-mimicking ionic liquids, designated P-SiSO, as performance ingredients in multiply alkylated cyclopentane (MAC). The tribological properties under vacuum or various atmospheres (air, nitrogen, carbon dioxide) were measured and analyzed. Thermal vacuum outgassing and electric conductivity were meas- ured to evaluate ‘MAC & P-SiSO’ compatibility to the space environment, including the secondary effects of radiation. Heritage space lubricants—MAC and perfluoroalkyl polyethers (PFPE)—were employed as references. The results corroborate the beneficial lubricating performance of incorporating P-SiSO in MAC, under vacuum as well as under various atmospheres, and demonstrates the feasibility for use as a multifunctional additive in hydrocarbon base oils, for use in space exploration applications.