Front Cover: Improved Free‐Energy Landscape Quantification Illustrated with a Computationally Designed Protein–Ligand Interaction (ChemPhysChem 1/2018)

Patten, William J. Van; Walder, Robert; Adhikari, Ayush; Okoniewski, Stephen R.; Ravichandran, Rashmi; Tinberg, Christine E.; Baker, David C.; Perkins, Thomas T.

doi:10.1002/cphc.201701341

Cited by 17 publications

(3 citation statements)

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“…The mechanism for such a peculiar property is still not understood, but the hydrates are stable for more prolonged periods even at atmospheric pressures while preserving them at sub-zero temperatures. This property, readily identified as “self- or anomalous-“ preservation effect, has exciting applications in the gas storage & transportation sector 7,8 . In Fig.…”

Section: Resultsmentioning

confidence: 99%

“…However, slow formation kinetics (several hours to days) and inefficient hydrate conversion are pertinent constraints for its large-scale applications. Usage of some porous materials as confining matrix for water molecules, and the addition of some surfactants/additives even in a smaller dosage (<1 wt%) were proven to be active promoters of gas hydrates, in particular, for methane hydrates 7–10 . Apart from gas storage applications, gas hydrate-based methodology has established its presence in the gas separation, water desalination, refrigeration technology and so on 11,12 .…”

Section: Introductionmentioning

confidence: 99%

“…The bulk of the experimental work on the phase and structural stability of methane hydrates focused on the binary system, i.e., H 2 O-CH 4 . Several experiments have also been conducted in this system with the aid of additives and porous sediments to understand the formation and dissociation kinetics 7–10 . The pioneering phase behaviour study of the ternary system, i.e., NaCl-H 2 O-CH 4 , is described by de Roo et al .…”

Section: Introductionmentioning

confidence: 99%

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Self-preservation and Stability of Methane Hydrates in the Presence of NaCl

Prasad

Kiran

2019

Sci Rep

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Gas hydrate, a solid transformed from an ensemble of water and gaseous molecules under suitable thermodynamic conditions, is present in marine and permafrost strata. The ability of methane hydrates to exist outside of its standard stability zone is vital in many aspects, such as its utility in gas storage and transportation, hydrate-related climate changes and gas reservoirs on the planet. A systematic study on the stability of methane hydrates divulges that the gas uptake decreased by about 10% by increasing the NaCl content to 5.0 wt%. The hydrate formation kinetic is relatively slower in a system with higher NaCl. The self-preservation temperature window for hydrate systems with NaCl 1.5, 3.0 and 5.0 wt% dramatically shifted to a lower temperature (252 K), while it remained around 270 K for NaCl 0.0 and 0.5 wt%. Based on powder x-ray diffraction and micro-Raman spectroscopic studies, the presence of hydrohalite (NaCl·2H 2 O) phase was identified along with the usual hydrate and ice phases. The eutectic melting of this mixture is responsible for shifting the hydrate stability to 252 K. A systematic lattice expansion of cubic phase infers the interaction between NaCl and water molecules of hydrate cages.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Self-preservation and Stability of Methane Hydrates in the Presence of NaCl

Prasad

Kiran

2019

Sci Rep

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Influence of Hydration on the Structure and Interactions of Ethaline Deep‐Eutectic Solvent: A Spectroscopic and Computational Study

et al. 2020

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Deep-eutectic solvents (DESs) are regarded as alternative green solvents to ionic liquids. In this work we report the structural properties and hydrogen bonding (H-bonding) interactions of an aqueous DES system. The used DES, ethaline (ETH), is composed of choline chloride and ethylene glycol (EG) in 1 : 2 molar ratio. The investigations were carried out by FTIR spectroscopy combined with quantum chemical calculations. Excess spectroscopy and two-dimensional correlation spectroscopy (2D-COS) were used to explore the data in detail. The results showed that, upon mixing, ETH transforms to EG dimers and trimers and D 2 O clusters transform to various ETH-D 2 O complexes. Theoretical calculations show that water molecules insert between the anion and cation of ETH, break the strong doubly ionic Cl À … HÀ O Ch + H-bond, share charges of the ions and form H-bond with them, thus modulate the interaction properties of ETH. This study deepens our molecular-level understanding of the system and would shed light on its applications.

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Large Amplitude Torsions in Nitrotoluene Isomers Studied by Rotational Spectroscopy and Quantum Chemistry Calculations

et al. 2020

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Rotational spectra of ortho-nitrotoluene (2-NT) and para-nitrotoluene (4-NT) have been recorded at low and room temperatures using a supersonic jet Fourier Transform microwave (MW) spectrometer and a millimeter-wave frequency multiplier chain, respectively. Supported by quantum chemistry calculations, the spectral analysis of pure rotation lines in the vibrational ground state has allowed to characterise the rotational energy, the hyperfine structure due to the 14 N nucleus and the internal rotation splittings arising from the methyl group. For 2-NT, an anisotropic internal rotation of coupled À CH 3 and À NO 2 torsional motions was identified by quantum chemistry calculations and discussed from the results of the MW analysis. The study of the internal rotation splittings in the spectra of three NT isomers allowed to characterise the internal rotation potentials of the methyl group and to compare them with other mono-substituted toluene derivatives in order to study the isomeric influence on the internal rotation barrier.

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Front Cover: Improved Free‐Energy Landscape Quantification Illustrated with a Computationally Designed Protein–Ligand Interaction (ChemPhysChem 1/2018)

Cited by 17 publications

References 0 publications

Self-preservation and Stability of Methane Hydrates in the Presence of NaCl

Self-preservation and Stability of Methane Hydrates in the Presence of NaCl

Influence of Hydration on the Structure and Interactions of Ethaline Deep‐Eutectic Solvent: A Spectroscopic and Computational Study

Large Amplitude Torsions in Nitrotoluene Isomers Studied by Rotational Spectroscopy and Quantum Chemistry Calculations

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