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Complex organic molecules are readily detected in the inner regions of the gaseous envelopes of forming protostars. In particular, molecules that contain nitrogen are interesting due to the role nitrogen plays in the development of life and…
We have studied the electrostatic screening effect of NaCl solutions on the interactions between anionic lipid bilayers in the fluid lamellar phase using a Poisson-Boltzmann based mean-field approach with constant charge and constant…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
The spreading of one- and two-component polymer nanodroplets is studied using molecular dynamics simulation in a cylindrical geometry. The droplets consist of polymer chains of length 10, 40, and 100 monomers per chain described by the…
Discotic ionic liquid crystals (DILCs) consist of self-assembled superdiscs of cations and anions that spontaneously stack in linear columns with high one-dimensional ionic and electronic charge mobility, making them prominent model systems…
Extra-terrestrial polymers of glycine with iron have been characterized by mass spectrometry to have a core mass of 1494Da with dominant rod-like variants at m/z 1567 and m/z 1639 [1]. Several principal macro-structural morphologies are…
A combined experimental/theoretical approach has been used to investigate the role of water in modifying the microscopic interactions characterizing the optical response of butyl-ammonium nitrate (BAN) water solutions. Raman spectra,…
Poly(N-isopropylacrylamide) (PNIPAM) is a synthetic polymer that is widely studied for its thermoresponsive character. However, recent works also reported evidence of a low temperature (protein-like) dynamical transition around 225 K in…
Using non-equilibrium molecular dynamics simulations and a coarse grained model of ionic liquids, we have investigated the impact that the shape and the intramolecular charge distribution of the ions have on the electrotuneable friction…
Nanocrystalline bulk materials are desirable for many applications as they combine mechanical strength and specific electronic transport properties. Our bottom up approach starts with tailored nanoparticles. Compaction and thermal treatment…
Inorganic nanoparticle cores are often coated with organic ligands to render them dispersible in apolar solvents. However, the effect of the ligand shell on the colloidal stability of the overall hybrid particle is not fully understood. In…
When polyelectrolyte-neutral block copolymers are mixed in solutions to oppositely charged species (e.g. surfactant micelles, macromolecules, proteins etc), there is the formation of stable supermicellar aggregates combining both…
We examine the organization and dynamics of binary colloidal monolayers composed of micron-scale silica particles interspersed with smaller-diameter silica particles that serve as minority component impurities. These binary monolayers are…
We analyse a binary mixture of colloidal parallel hard cylindrical particles with identical diameters but dissimilar lengths $L_1$ and $L_2$, with $s=L_2/L_1=3$, confined by two parallel hard walls in a planar slit-pore geometry, using a…
Nickel monosilicide (NiSi) has emerged as an excellent material of choice for source-drain contact applications below 45 nm node complementary metal-oxide-semiconductor (CMOS) technology. We have investigated the formation of nanoscale NiSi…
It is now possible to create perfect crystal nanowires of many metals. The deformation of such objects requires a good understanding of the processes involved in plasticity at the nanoscale. Isotropic compression of such nanometre scale…
Aggregation of nanoparticles of given size $R$ induced by addition of a polymer strongly depends on its degree of rigidity. This is shown here on a large variety of silica nanoparticle self-assemblies obtained by electrostatic complexation…
Ability to encapsulate molecules is one of the outstanding features of nanotubes. The encapsulation alters physical and chemical properties of both nanotubes and guest species. The latter normally form a separate phase, exhibiting…
In this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on…