We present TRAVIS ("TRajectory Analyzer and VISualizer"), a free program package for analyzing visualizing Monte Carlo molecular dynamics trajectories. The aim of is to collect as many analyses possible in one program, creating powerful tool making it unnecessary use different programs evaluating simulations. This should greatly rationalize simplify the workflow written C++, open-source freeware licensed under terms GNU General Public License (GPLv3). It easy install (platform independent,...

TRAVIS ("Trajectory Analyzer and Visualizer") is a program package for post-processing analyzing trajectories from molecular dynamics Monte Carlo simulations, mostly focused on condensed phase systems. It an open source free software licensed under the GNU GPL, platform independent, does not require any external libraries. Nine years after original publication of TRAVIS, we highlight some recent new functions features in this article. At same time, shortly present underlying algorithms which...

We review several methods for the calculation of vibrational spectra from ab initio molecular dynamics (AIMD) simulations and we present a new implementation in trajectory analyzer TRAVIS. In particular, show mass-weighted power spectra, infrared Raman with corresponding depolarization ratios, which are based on time-correlation functions velocities, dipole moments, polarizabilities, respectively. Using four organic molecules methanol, acetone, nitromethane, pinacol as test systems, compare...

In this paper we analyse the electronic properties of gas-phase 1-butyl-3-methylimidazolium Cl ion pairs, [C(4)C(1)im]Cl, in order to deepen our understanding ionic liquids general. Examination charge densities, natural bond orbitals (NBO), and delocalised molecular computed at B3LYP MP2/6-31(++)G(d,p) levels have enabled us explain a number experimental phenomena: relative acidity different sites on imidazolium ring, variations hydrogen-bond donor acceptor abilities, apparent contradiction...

Protonated betaine bis(trifluoromethylsulfonyl)imide is an ionic liquid with the ability to dissolve large quantities of metal oxides. This metal-solubilizing power selective. Soluble are oxides trivalent rare earths, uranium(VI) oxide, zinc(II) cadmium(II) mercury(II) nickel(II) copper(II) palladium(II) lead(II) manganese(II) and silver(I) oxide. Insoluble or very poorly soluble iron(III), manganese(IV), cobalt oxides, as well aluminum oxide silicon dioxide. The metals can be stripped from...

As strong as hydrogen bonds: An unexpected noncovalent interaction between atoms of the nitrogen group show a bond strength up to 28.0 kJ mol−1 and might act conceivable molecular linker (see graphic).

First, different approaches to detect hydrogen bonds and evaluate their energies are introduced newly or extended. Supermolecular interaction of 256 dimers, each containing one single bond, were correlated various descriptors by a fit function depending both on the donor acceptor atoms bond. On hand, orbital-based parameters as two-center three-center shared electron number, products ionization potentials numbers, natural bond orbital energy. other integral examined acceptor-proton distance,...

Molecular dynamics simulations with an all-atom model were carried out to study the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate, [bmim][PF6]. Analysis was characterize a number of structural and dynamic properties. It is found that hydrogen bonds are weaker than expected, as indicated by their short lifetimes, which due fast rotational motion anions. Transport properties such ion diffusion coefficients conductivity also measured on basis long trajectories, good agreement...

Ten [C(8)C(1)Im](+) (1-methyl-3-octylimidazolium)-based ionic liquids with anions Cl(-), Br(-), I(-), [NO(3)](-), [BF(4)](-), [TfO](-), [PF(6)](-), [Tf(2)N](-), [Pf(2)N](-), and [FAP](-) (TfO=trifluoromethylsulfonate, Tf(2)N=bis(trifluoromethylsulfonyl)imide, Pf(2)N=bis(pentafluoroethylsulfonyl)imide, FAP=tris(pentafluoroethyl)trifluorophosphate) two [C(8)C(1)C(1)Im](+) (1,2-dimethyl-3-octylimidazolium)-based Br(-) [Tf(2)N](-) were investigated by using X-ray photoelectron spectroscopy...

Potential energy curves for the dissociation of cation-anion associates representing building units ionic liquids have been computed with dispersion corrected DFT methods. Non-local van der Waals density functionals (DFT-NL) first time as well an atom pair-wise correction method (DFT-D3) tested. Reference data at extrapolated MP2/CBS and estimated CCSD(T)/CBS levels theory. The investigated systems are combined from two cations (1-butyl-3-methylimidazolium tributyl(methyl)posphonium) three...

Charge transfer and ion pairing together are necessary to consider for explaining the ionicity structure of ionic liquids.

Choline saccharinate and choline acesulfamate are two examples of hydrophilic ionic liquids, which can be prepared from easily available starting materials (choline chloride a non-nutritive sweetener). The (eco)toxicity these liquids in aqueous solution is very low comparison to other types liquids. A general method for the synthesis purification presented. consists silver-free metathesis reaction, followed by liquid ion-exchange chromatography. crystal structures show marked difference...

A large number of ab-initio (B3LYP/6–31++G(d,p)) computed ion-pair structures have been examined in order to determine if such calculations are capable offering insight into the physical properties liquid state, particularly viscosity and melting point. Ion pairings based around 1-butyl-3-methylimidazolium (C4C1im) cations a range anions (Cl, BF4, N(Tf)2 where is bis(trifluoromethylsulfonly)imide) were chosen because viscosities exhibited by corresponding ionic liquids. We used these results...

DMSO−water mixtures exhibit a marked freezing point depression, reaching close to 60 K at nDMSO = 0.33. The phase diagram indicates that stable clusters may be responsible for this phenomenon. Using time-independent quantum chemical methods, we investigate possible candidates supermolecules mole fractions 0.25 and model are built by adding various numbers of water molecules single DMSO molecule. Structures interaction energetics discussed in the light experimental theoretical results from...

A subtle difference: In ionic liquids the "weak" dispersion forces have a significant impact on shape of potential energy surface, which results in shallow profile when all contributions are considered. Such findings commonly accepted to determine liquid state. Supporting information for this article is available WWW under http://www.wiley-vch.de/contents/jc_2002/2008/z705526_s.pdf or from author. Please note: The publisher not responsible content functionality any supporting supplied by...

The ionic liquid 1-ethyl-3-methylimidazolium acetate [C2C1Im][OAc] shows a great potential to dissolve strongly hydrogen bonded materials, related with the presence of strong bond network in pure liquid. A first step towards understanding solvation process is characterising bonding ability description bonds liquids question under debate, given complex nature this media. purpose present article rationalise not only existence liquids, but also analyse their influence on structure and how...

We carried out classical molecular dynamics simulations with a standard and two quantum chemistry based charge sets to study the ionic liquid 1-n-butyl-3-methylimidazolium bromide, [C4C1im][Br]. split cation up into different groups found that total distribution in imidazolium ring are completely three systems while of butyl chain is much better conserved between methods. For comparison, spatial functions radial as well time correlation were calculated. structural properties we obtained good...

In the present article we briefly review extensive discussion in literature about presence or absence of ion pair-like aggregates ionic liquids. While some experimental studies point towards neutral subunits liquids, many other experiments cannot confirm even contradict their existence. Ion pairs can be detected directly gas phase, but no direct method is available to observe such association behavior liquid, and corresponding indirect proofs are based on assumptions as unity charges at...

Abstract In the present computational work, we develop a new tool for our trajectory analysis program TRAVIS to analyze well‐known behavior of liquids separate into microphases. The dissection liquid domains different subsets, example, in case fluorinated ionic with anionic and cationic head groups (forming together polar domain), fluorous, alkyl subsets is followed by radical Voronoi tessellation. This leads useful average quantities subset neighbor count, that is, domain count gives amount...

Ab initio molecular dynamics simulations at elevated temperature are carried out to investigate the microscopic structure of liquid mixtures (deep eutectic solvents) composed 1:1 and 1:2 choline chloride:ethylene glycol ([Ch]Cl:EG) 1:2:1 glycol:water ([Ch]Cl:EG:water). In present study, we aim understand composition effect on deep solvent whether there is a specific in these solvents with marked special behavior level. The role hydrogen bonds between all components was investigated through...

Abstract We present here the possibility of forming triphilic mixtures from alkyl‐ and fluoroalkylimidazolium ionic liquids, thus, macroscopically homogeneous for which instead often observed two domains—polar nonpolar—three stable microphases are present: polar, lipophilic, fluorous ones. The fluorinated side chains cations indeed self‐associate form domains that segregated those polar alkyl domains. To enable miscibility, despite generally preferred macroscopic separation between moieties,...

The intermediate bond forces in ionic liquids are investigated from static quantum chemical calculations at various methods and two basis sets. experimentally observed red-shift of the donor-proton stretching frequency due to a elongation is confirmed by all methods. Comparing Hartree-Fock second-order Møller-Plesset perturbation theory, method gives many cases an erroneous description geometries. Furthermore, interaction energies can deviate up 60 kJ mol(-1) theory indicating importance...

Ionic liquids—which are special solvents composed entirely of ions—are difficult albeit interesting to study for several reasons. Owing the many possible cation and anion combinations that form ionic liquids, common properties hard classify them, which makes theoretical investigation crucial liquids. The system size, amount isomers including cation–anion orientation coordination, as well rotation side chain(s) prevent use high‐level electronic structure methods, density functional theory is...

The virtual laboratory allows for computer experiments that are not accessible via real experiments. In this work, three previously obtained charge sets were employed to study the influence of hydrogen bonding on imidazolium-based ionic liquids in molecular dynamics simulations. One set provides diffusion coefficients agreement with experiment and is therefore a good model real-world systems. Comparison other indicates structure differently. Furthermore, one case total was increased another...