A coarse-grained intermolecular potential has been parametrized for phenyl-based molecules. The parametrization was accomplished by fitting to experimental thermodynamic data. Specifically, the intermolecular potentials, which were based on Lennard-Jones functional forms, were parametrized and validated using experimental surface tension, density, and partitioning data. This approach has been u...

The authors present here a simple analysis that explains the apparent strengthening of electron phonon interaction upon aggregation in conjugated polymer materials. The overall scheme is that of an intermolecular Herzberg-Teller effect whereby sidebands of a forbidden transition are activated by oppositely phased vibrations. The authors show that upon aggregation, the 0-0 emission becomes symme...

Intermolecular hydrogen bond librational modes in cyclic trimers and tetramers of methanol and t-butyl alcohol isolated at low temperature in pulsed supersonic jet expansions are observed by direct absorption spectroscopy in the far-infrared region. The large amplitude librational modes probe the strength and directionality of the intermolecular hydrogen bonds. In addition, their frequency and ...

The current version of the human immunome network consists of nearly 1400 interactions involving approximately 600 proteins. Intermolecular interactions mediated by proline-rich motifs (PRMs) are observed in many facets of the immune response. The proline-rich regions are known to preferentially adopt a polyproline type II helical conformation, an extended structure that facilitates transient i...

hydrogen bonds between C-3 OH and the carboxyl. It seems difficult to invoke an intermolecular hydrogen bond without having some sort of added hydrophobic contribution in aqueous solution. This kind of effect has been observed in aliphatic carboxylic acids-larger aliphatic chains leading to stronger dimerization effects in aqueous solution.32 To describe the 13C NMR shifts as due to intermolecu...

A chemo-mechanical method was used to prepare cellulose nanofibrils dispersed uniformly in an organic solvent. Poly(ethylene glycol) (PEG 1000) was added to the matrix as a compatibilizer to improve the interfacial interaction between the hydrophobic poly(lactic acid) (PLA) and the hydrophilic cellulose nanofibrils. The composites obtained by solvent casting methods from N,N-Dimethylacetamide (...

A recently reported intermolecular potential for SF6, featuring exchange, dispersion, and electrostatic terms, is used to determine minimum energy structures of homogeneous SF6 clusters up to the decamer. By adding appropriate interaction terms, also structures of mixed (SF6)2-Arn clusters are calculated. A second order line shift formalism, treating the anharmonic intramolecular force field an...

Calcium-silicate-hydrate (C-S-H) is the major binding phase responsible for strength and durability of cementitious materials. The cohesive properties of C-S-H are directly related to the intermolecular forces between its layers at the nanoscale. Here, we employ free energy perturbation theory (FEP) to calculate intermolecular forces between crystalline C-S-H layers solvated in aqueous medium a...

In this paper we present two applications of a recently developed method for obtaining analytical potential energy surfaces describing the intermolecular interaction of pairs of molecules made up of three or more atoms. The method is based on an empirical formulation of the intermolecular terms of the potential based on the idea that pairwise interaction terms, usually appearing in the many-bod...

−Poly-Ethylene Glycol (PEG) 300+H2O solutions (PEGWs) has been used as a promising medium for the absorption of SO2. We investigated the UV, FTIR, 1H-NMR, and fluorescence spectra in the absorption processes of SO2 in PEGWs to present an important absorption mechanism. Based on the spectral results, the possibility of intermolecular hydrogen bond formation by hydroxyl oxygen atom in the PEG mol...