相关论文: Gyroidal nanoporous carbons - Adsorption and separ…
Due to their exceptional mechanical and chemical properties and their natural abundance, cellulose nanocrystals (CNCs) are promising building blocks of sustainable polymer composites. However, the rapid gelation of CNC dispersions has…
Recently, laser-assisted chemical vapor deposition was used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight…
Hexagonal boron nitride (h-BN) nanomesh, a two-dimensional insulating monolayer, grown on the (111) surface of rhodium exhibits an intriguing hexagonal corrugation pattern with a lattice constant of 3.2 nm. Despite numerous experimental and…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
The nanocrystalline-amorphous textures are commonly observed in the coatings synthesized by energetic deposition.This work reports a theoretical study towards binary Cu-C phase separation.By performing a MD simulation using the LAMMPS…
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…
This computational study investigates glyphosate adsorption mechanisms on hydroxyl-functionalized carbon nanotubes (CNTs) as an alternative approach for environmental remediation. Single-walled CNTs with (10,0) zigzag chirality were…
Recent observations have shown that Nitrogen-bearing complex organic species are present in large quantities in star-forming regions. Thus, investigating the N-bearing species in a hot molecular core, such as G10.47+0.03, is crucial to…
Simulations of electrochemical double layer capacitors based on porous carbon electrodes, energy storage systems which accumulate and release energy through reversible ion adsorption at electrode/electrolyte interfaces, are often performed…
Partitioning and transport of water and small solutes into and through nanopores is important to a variety of chemical and biological processes and applications. Here we study the partitioning of positive ions of increasing size into the…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
Porous carbon ablators offer cost-effective thermal protection for aerospace vehicles during re-entry into planetary atmospheres. However, the exploration of more distant planets requires the development of ablators that are able to…
Galactic and extra-galactic sources produce X-rays that are often absorbed by molecules and atoms in giant molecular clouds (GMCs), which provides valuable information about their composition and physical state. We mimic this phenomenon…
Carbon nanomembranes made from aromatic precursor molecules are free standing nanometer thin materials of macroscopic lateral dimensions. Although produced in various versions for about two decades not much is known about their internal…
We present calculations of the optical absorption and electro-absorption spectra of graphene nanoribbons (GNRs) using a $\pi-$electron approach, incorporating long-range Coulomb interactions within the Pariser-Parr-Pople (PPP) model…
The variation of the optical absorption of carbon nanotubes with their geometry has been a long standing question at the heart of both metrological and applicative issues, in particular because optical spectroscopy is one of the primary…
The non-equilibrium dynamics of condensation phenomena in nano-pores is studied via Monte Carlo simulation of a lattice gas model. Hysteretic behavior of the particle density as a function of the density of a reservoir is obtained for…
We employ classical molecular dynamics to study the nonlinear thermal transport in graphene nanoribbons (GNRs). For GNRs under large temperature biases beyond linear response regime, we have observed the onset of negative differential…