相关论文: Halogenation Thermodynamics of Pyrrolidinium-Based…

Room-temperature ionic liquids (RTILs) constitute a fine-tunable class of compounds. Morpholinium-based cations are new to the field. They are promising candidates for electrochemistry, micellization and catalytic applications. We…

Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-additive interactions constitute a useful tool for tuning…

Imidazolium cations are promising for anion exchange membranes, and electrochemical applications and gas capture. They can be chemically modified in many ways including halogenation. Halogenation possibilities of the imidazole ring…

Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3 dimethylimidazolium (MMIM+), N butylpyridinium…

Room Temperature Ionic Liquids (RTILs) are molten salts which exhibit uniques physical and chemical properties, commonly harnessed for lubrication and energy applications. The pure ionic nature of RTIL leads to strong electrostatic…

Hypothesis: The collective dynamics and self-assembly of colloids floating at a fluid/fluid interface is a balance between deterministic lateral interaction forces, viscous resistance to colloid motion along the surface and thermal…

Nowadays, hydrogen activation by frustrated Lewis pairs (FLPs) and their applications have been demonstrated to be one of emerge research topics in the field of catalysis. Previous studies have shown that the thermodynamics of these…

Room-temperature ionic liquids (RTIL) are a new class of organic salts whose melting temperature falls below the conventional limit of 100C. Their low vapor pressure, moreover, has made these ionic compounds the solvents of choice of the…

Room temperature Ionic liquids (RTIL) received considerable attention as a new class of materials with fundamental importance for energy storage \cite{Armand2009, Uesugi2013} and active lubrication \cite{Palacio2010, Dold2015, Smith2013a}.…

Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations…

Modulating heterogeneous microstructure in room temperature ionic liquids (RTILs) by external stimuli is an important approach for understanding and designing the external field induced chemical reactions in natural and applicable systems.…

The development of carbon dioxide (CO2) scavengers is an acute problem nowadays because of the global warming problem. Many groups around the globe intensively develop new greenhouse gas scavengers. Room-temperature ionic liquids (RTILs)…

Here we present a theory of ion aggregation and gelation of room temperature ionic liquids (RTILs). Based on it, we investigate the effect of ion aggregation on correlated ion transport - ionic conductivity and transference numbers -…

Ionic liquids (ILs) gain much interest as possible electrolytes in the next generation of mixed-solid Li-ion batteries. However, such properties of ionic liquids as melting transition, diffusion, strength and structure of hydrogen bond…

Room-temperature ionic liquids (RTILs) stand out among molecular liquids for their rich physicochemical characteristics, including structural and dynamic heterogeneity. The significance of electrostatic interactions in RTILs results in long…

Simulations show Gly$_{15}$, a polypeptide lacking any side-chains, can collapse in water. We assess the hydration thermodynamics in this collapse by calculating the hydration free energy at each of the end points of the reaction…

High energy heavy-ion collisions in laboratory produce a form of matter that can test Quantum Chromodynamics (QCD), the theory of strong interactions, at high temperatures. One of the exciting possibilities is the existence of…

Employing a newly developed pQCD inspired parton cascade we simulate the space time evolution of gluons which are produced initially in a heavy ion collision at RHIC energy. The inelastic $gg \leftrightarrow ggg$ interactions are for the…

Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. Together with the original CL-P parameters, our force field fosters computational investigation of ionic…

It is well-known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e., with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered…