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The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Catalytically active macromolecules are envisioned as key building blocks in development of artificial nanomotors. However, theory and experiments report conflicting findings regarding their dynamics. The lack of consensus is mostly caused…
Diamine-appended metal{organic frameworks (MOFs) of the form Mg2(dobpdc)(diamine)2 adsorb CO2 in a cooperative fashion, exhibiting an abrupt change in CO2 occupancy with pressure or temperature. This change is accompanied by hysteresis.…
Mixtures of nanoparticles and polymer-like objects are encountered in many nanotechnological applications and biological systems. We study the behavior of grafted polymer layers decorated by nanoparticles that are attracted to the polymers…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
Ionic transport in nanopores or nanochannels is key to many cellular processes and is now being explored as a method for DNA/polymer sequencing and detection. Although apparently simple in its scope, the study of ionic dynamics in confined…
We report the results of our first-principles study based on density functional theory on the interaction of the nucleic acid base molecules adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U), with a single-walled carbon…
We study theoretically spectrum of radial vibrational modes in composite metal nanostructures such as bimetallic core-shell particles and metal nanoshells with dielectric core in an environment. We calculate frequencies and damping rates of…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
The behavior of gas bubbles in porous media includes bubble nucleation and growth, migration, coalescence, and trapping. These processes are significantly affected by the pore-scale characteristics and heterogeneity of the sediment. In this…
Molecular dynamics simulations are used to examine hysteretic effects and distinctions between equilibrium and non-equilibrium aspects of particle adsorption on the walls of nano-sized fluidfilled channels. The force on the particle and the…
Energy dissipation is a fundamental process governing the dynamics of physical, chemical, and biological systems. It is also one of the main characteristics distinguishing quantum and classical phenomena. In condensed matter physics, in…
The granular nanoporous carbon medium, made of the cylindrical coal granules of the adsorbent of SKT 3, at an influence by the high pressures from 1MPa to 3GPa has been researched. The eight consecutive stages of the materials specific…
Due to the clumpy nature of the self gravitating gas composing the interstellar medium, it is not clear whether galactic gas dynamics can be discussed in terms of standard hydrodynamics. Nevertheless, it is clear that certain generic…
We have studied the electronic and magnetic properties of graphene and their modification due to the adsorption of water and other gas molecules. Water and gas molecules adsorbed on nanoscale graphene were found to play the role of defects…
Plasmonic nanoparticles resonantly couple to and confine light below the diffraction limit. This mechanism has enabled a modern renaissance in optical materials, with potential applications ranging from sensing and circuitry to renewable…
Fluids confined in nanopores exhibit properties different from the properties of the same fluids in bulk, among these properties are the isothermal compressibility or elastic modulus. The modulus of a fluid in nanopores can be extracted…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band…
We consider the theoretical description of a fluid adsorbed in a nanopore. Hysteresis and discontinuities in the isotherms in general hampers the determination of equilibrium thermodynamic properties, even in computer simulations. A…