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...

The extended tight binding (xTB) family of methods opened many new possibilities in the field computational chemistry. Within just 5 years, GFN2-xTB parametrization for all elements up to Z = 86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. xTB provide robust and efficient way apply quantum mechanics-based approaches obtaining molecular geometries, computing free energy corrections or describing noncovalent interactions...

Abstract With the increasing application of template assisted syntheses in deep eutectic solvents and successful hydrophobic extraction processes, where microheterogeneity plays a major role, suggestions for novel which exhibit strong are desirable. Therefore, classical molecular dynamics simulations were carried out on solvent systems constructed choline chloride some its derivatives mixed with ethylene glycol molar composition 1 : 2 since this is optimal parent composition. The consisted...

Ionic liquids are nowadays investigated with respect to their use as electrolytes for high‐performance energy storage materials. In this study, we provide a tutorial on how calculate dynamic properties such self‐diffusion coefficients, ionic conductivities, transference numbers, well ion pair and cage dynamics, that all play role in judging the applicability of electrolytes. For case liquid \ce{[C2C1Im][NTf2]}, investigate performance different force fields. Amongst them non‐polarizable...

Deep eutectic solvents show great potential as CO2 absorbents, which is highly desirable for the sustainable development of reduction and prevention global climate changes. Ab initio molecular dynamics simulations in isothermal–isobaric ensemble at pressures 1 MPa 5 corresponding experimental density are carried out to investigate absorption choline chloride: ethylene glycol deep solvent. Based on structural analysis, there a strong anion hydrogen bond donor effect minor cation solvation...

We present a novel cluster analysis implemented in our open-source software TRAVIS and its application to realistic complex chemical systems. The underlying algorithm is exclusively based on atom distances. Using two-dimensional model system, we first introduce different functions their single snapshots trajectories including periodicity temporal propagation. molecular dynamics simulations of pure water with varying system size, show that size-independent. Furthermore, observe similar...

The extended tight binding (xTB) family of methods opened many new possibilities in the field computational chemistry. Within just five years, GFN2-xTB parametrization for all elements up to Z=86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. xTB provide robust and efficient way apply quantum mechanics based approaches obtaining molecular solid state geometries, computing free energy corrections or describing...

Deep eutectic solvents as sustainable and new-generation show potential in the field of cellulose dissolution. Although these novel materials are tested for numerous industrial, environmental, medical applications, little is known about structural features interacting with deep solvents. In this work, interplay studied two solvents: choline acetate mixed urea chloride using classical molecular dynamics simulations. Dissolution liquids was not observed to be agreement experimental work from...

The theoretical treatment of ionic liquids must focus now on more realistic models while at the same time keeping an accurate methodology when following recent research trends or allowing predictability to come foreground. In this Perspective, we summarize in three cases advanced liquid what methodological progress has been made and point out difficulties that need be overcome. As particular examples discuss choose reactions, chirality, radicals liquids. All these topics have common explicit...

The extended tight binding (xTB) family of methods opened many new possibilities in the field computational chemistry. Within just five years, GFN2-xTB parametrization for all elements up to Z=86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. xTB provide robust and efficient way apply quantum mechanics based approaches obtaining molecular solid state geometries, computing free energy corrections or describing...

Several amino-acid based imidazolium ILs are investigated through the use of ab initio molecular dynamics (AIMD), which includes full polarization.

Abstract A computational study at the level of density functional theory was carried out to characterize 17 O and 2 H nuclear quadrupole resonance (NQR) spectroscopy parameters in crystalline aspirin. To include OH···O CH···O hydrogen bonding effects calculations, most probable interacting molecules with target molecule phase were considered through a pentamer cluster. The NQR calculations performed BLYP, B3LYP, M06 functionals employing 6‐311++G** Jensen's polarization‐consistent pcJ‐1...

Abstract The interaction of Ln3+ cations (La3+, Eu3+, Gd3+ and Lu3+) with bidentate model ligands L (L = β-diketone (β-CO), β-thiodiketone (β-CS) β-phosphine oxide (β-PO)) has been investigated using density functional theory (DFT/B3PW91) the MP2 method. metal–ligand bonds have help quantum atoms in molecules (QTAIM) an energy decomposition analysis. On basis QTAIM results, it can be concluded that, although being mainly ionic, Ln–L bond present donation back-donation that assessed...

Abstract A GPU-based implementation of the Hybrid Monte Carlo (HMC) algorithm is presented to explore its utility in chemistry solidification at example liquid solid argon. We validate our by comparing structural characteristics argon fluid-like phases from HMC and MD simulations. Examining solidification, both show similar trends. Despite observable differences, simulations agree within errors during phase transition. Introducing voids decreases temperature, aiding formation a...

We report the interaction of a hydrogen atom with encapsulated Ln@B16N16 nanocages (Ln:La, Gd and Lu) by using first-principles calculations. found that both pristine hydogenated B16N16 can be exothermically Ln atoms. Our results indicate evaluated stability energies are slightly high (-6.87 to -6.93 au) increase in order Lu > La. Based on B3LYP/ECP/6-311G** calculations, it is revealed electron density adsorbing atoms plays critical role adsorption Ln@B16N16. The thermodynamically feasible...

The Cover Feature illustrates how the extension of molecular cosmos could lead to unknown worlds materials. Shown are from right standard left novel suggested cations in ball-and-stick representation or with added electrostatic potential energy surface common chloride anion and compound ethylene glycol leading increased behavior microheterogeneity deep eutectic solvents. More information can be found Communication by V. Alizadeh et al. on page 1786 Issue 14, 2019 (DOI: 10.1002/cphc.201900307).