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Naphthalene (C10H8) is the simplest polycyclic aromatic hydrocarbon (PAH) and an important component in a series of astrochemical reactions involving hydrocarbons. Its molecular charge state affects the stability of its isomeric structures,…
The evolution of the polymer structure during nanocomposite formation and annealing of silica-latex nanocomposites is studied using contrast-variation small angle neutron scattering. The experimental system is made of silica nanoparticles…
We investigate the formation/re-dissociation mechanisms of hybrid complexes made from negatively charged PAA2k coated {\gamma}-Fe2O3 nanoparticles (NP) and positively charged polycations (PDADMAC) in aqueous solution in the regime of very…
In the fcc lattice of Pd, hydrogen occupies octahedral interstitial positions with cubic symmetry. One could therefore expect that in dilute solid H solutions in Pd the fundamental band of optical H vibrations should be reduced to a narrow…
We carried out a principal component analysis (PCA) of the fluxes of five polycyclic aromatic hydrocarbon (PAH) bands at 6.2, 7.7, 8.6, 11.0, and 11.2 $\mu$m in the reflection nebula NGC 7023 comprising of the photodissociation region (PDR)…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…
It has recently been proposed that the miscibility of nanoparticles with a polymer matrix can be controlled by grafting polymer chains to the nanoparticle surface. As a first step to study this situation, we have used molecular dynamics…
We have linked the structural and dynamic properties in aqueous solution of amphiphilic charged diblock copolymers poly(butyl acrylate)-b-poly(acrylic acid), PBA-b-PAA, synthesized by controlled radical polymerization, with the…
Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) may be present in H-rich and ultraviolet-poor benign regions. The addition of excess H atoms to PAHs converts the aromatic bonds into aliphatic bonds, the strongest of which falls…
The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…
Polyelectrolyte complexation plays an important role in materials science and biology. The internal structure of the resultant polyelectrolyte complex (PEC) phase dictates properties such as physical state, response to external stimuli, and…
We consider polymers formed from a (quenched) random sequence of charged monomers of opposite signs. Such polymers, known as polyampholytes (PAs), are compact when completely neutral and expanded when highly charged. We examine the…
Helium nanodroplets ("HNDs") are widely used for forming tailor-made clusters and molecular complexes in a cold, transparent, and weakly-interacting matrix. Characterization of embedded species by mass spectrometry is often complicated by…
We use molecular dynamics simulations to study a semidilute, unentangled polymer solution containing well dispersed, weakly attractive nanoparticles (NP) of size ($\sigma_N$) smaller than the polymer radius of gyration $R_g$. We find that…
Hydrophobic PMMA colloidal particles, when dispersed in oil with a relatively high dielectric constant, can become highly charged. In the presence of an interface with a conducting aqueous phase, image charge effects lead to strong binding…
Poly(ionic liquid)s (PILs), similar to their ionic liquid (IL) analogues, present a nanostructure arising from local interactions. The influence of this nanostructure on the macromolecular conformation of polymer chains is investigated for…
We investigate ionization at a solid-water interface in applied electric field. We attach an electrode to a dielectric film bearing silanol or carboxyl groups with an areal density $\Gamma_0$, where the degree of dissociation $\alpha$ is…
We study the evaporation-induced stratification of a mixture of short and long polymer chains in a drying droplet using molecular simulations. We systematically investigate the effects of hydrodynamic interactions (HI) on this process by…
As the interface between human and machine becomes blurred, hydrogel incorporated electronics and devices have emerged to be a new class of flexible/stretchable electronic and ionic devices due to their extraordinary properties, such as…
We report the synthesis of complex salts made from the cationic surfactant dodecyltrimethyl-ammonium and diblock copolymers poly(acrylic acid)-block-poly(acrylamide) of different molecular weights. In water, the complex salts self-assemble…