相关论文: Acetone as a Polar Cosolvent for Pyridinium-Based …

We apply a new methodology in the force field generation (PCCP 2011, 13, 7910) to study the binary mixtures of five imidazolium-based room-temperature ionic liquids (RTILs) with acetonitrile (ACN). The investigated RTILs are composed of…

Recently, we introduced a new force field (FF) to simulate transport properties of imidazolium-based room-temperature ionic liquids (RTILs) using a solid physical background. In the present work, we apply this FF to derive thermodynamic,…

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…

We investigate the effect of pectin on the structure and ion transport properties of the room-temperature ionic liquid electrolyte 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) using molecular dynamics simulations. We find…

In this paper we have investigated via experimental and simulations techniques the transport properties, in terms of total ionic conductivity and ion diffusion coefficients, of ionic liquids and lithium salt mixtures composed of two anions,…

Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. Nonetheless their high viscosities pose serious limitations…

Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and mechanically stable biopolymer pectin. We simulate a highly…

In this work, we report the results from molecular dynamics simulations of lithium salt-ionic liquid electrolytes (ILEs) based either on the symmetric bis[(trifluoromethyl)sulfonyl]imide ($\text{TFSI}^-$) anion or its asymmetric analog…

Ionic liquids have proved to be excellent heat transfer fluids and alternatives to common HTFs used in industries for heat exchangers and other heat transfer equipment. However, its industrial utilization depends on the cost per kg of its…

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…

Lithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades. Plasticizing PEO with TFSI-based ionic liquids (ILs) to…

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 -…

Solvents comprise two thirds of all industrial emissions. Traditional organic solvents easily reach the atmosphere as they have high vapor pressure and are linked to a host of negative environmental effects including climate change, urban…

The temperature dependent dc resistivity of the quasi-one-dimensional organic salts (TMTTF)2X ( X = PF6, AsF6, SbF6; BF4, ClO4, ReO4) has been measured in all three crystal directions in order to investigate anisotropy, localization…

Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized…

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 (RTILs) exhibit large difference between melting and boiling points. They are highly tunable thanks to numerous accessible combinations of the cation and the anion. On top of that, cations can be…

The lithium ions in Lithium iron arsenide phases with compositions close to LiFeAs have been located using powder neutron diffraction. These phases exhibit superconductivity at temperatures at least as high as 16 K demonstrating that…

Ionic liquids constitute a fast growing class of compounds finding multiple applications in science and technology. Morpholinium-based ionic liquids (MBILs) and their mixtures with polar molecular co-solvents are interesting as sustainable…

One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…