Related papers: Equilibrium structures of water molecules confined…
We explore the structural properties of anomalous fluids confined in a nanopore using Molecular Dynamics simulations. The fluid is modeled by core-softened (CS) potentials that have a repulsive shoulder and an attractive well at a further…
Water molecules confined between biological membranes exhibit a distinctive non-Gaussian displacement distribution, far different from bulk water. Here, we introduce a new transport equation for water molecules in the intermembrane space,…
We report on the synthesis of carbon nanotubes on quasicrystalline alloys. Aligned multiwalled carbon nanotubes (MWNTs) on the conducting faces of decagonal quasicrystals were synthesized using floating catalyst chemical vapor deposition.…
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
Ever since the discovery of carbon nanotubes (CNTs), it has long been a challenging goal to create macroscopically ordered assemblies, or crystals, of CNTs that preserve the one-dimensional quantum properties of individual CNTs on a…
The interaction between hydrogen molecules and platinum (Pt)-decorated carbon nanotubes (CNTs) with boron (B)-, nitrogen (N)-dopants or sidewall vacancies is discussed from first-principle calculations. The adsorption patterns of hydrogen…
The morphology and transport properties of thin films of the ionomer Nafion, with thicknesses on the order of the bulk cluster size, have been investigated as a model system to explain the anomalous behaviour of catalyst/electrode-polymer…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
Carbon nanotubes are a fraction of the size of transistors used in today's best microchips, as it could reduce power demands and heating in next electronics revolution. Present study investigates the electronic and magnetic structure of…
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
Carbon nanotubes have attracted considerable interest for their unique electronic properties. They are fascinating candidates for fundamental studies of one dimensional materials as well as for future molecular electronics applications. The…
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…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…
We study the dynamics of a one-component liquid constrained on a spherical substrate, a 2-sphere, and investigate how the mode-coupling theory (MCT) can describe the new features brought by the presence of curvature. To this end we have…
We demonstrate a novel cross-sectional deformation, called the radial corrugation, of multi-walled carbon nanotubes (MWNTs) under hydrostatic pressure. Theoretical analyses based on the continuum elastic approximation have revealed that…
The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…
The electrolysis of CO$_2$ in molten carbonate has been introduced as an alternative mechanism to synthesize carbon nanomaterials inexpensively at high yield. Until recently, CO$_2$ was thought to be unreactive, making its removal a…
Cellulose is one of the most versatile substances in the world. Its immense variety of applications was in recent years complemented by interesting nanotechnological applications. The fabrication of complex cellulose-based materials asks…
Percolation of carbon nanotubes (CNTs) in liquid crystals (LCs) opens way for a unique class of anisotropic hybrid materials with a complex dielectric constant widely controlled by CNT concentration. Percolation in such systems is commonly…
The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules,…