Related papers: Molecular Modelling Combined with Advanced Chemist…
Due to its exceptionally outstanding electrical, mechanical and thermal properties, graphene is being explored for a wide array of applications and has attracted enormous academic and industrial interest. Graphene and its derivatives have…
Porous, atomically thin graphene membranes have interesting properties for filtration and sieving applications because they can accommodate small pore sizes, while maintaining high permeability. These membranes are therefore receiving much…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…
Graphene nanopatterning on highly oriented pyrolytic graphite (HOPG) has previously been shown using both atomic force microscopy (AFM) and scanning tunneling microscopy (STM) based techniques, including folding of intrinsic step edges and…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
The two-dimensionality of graphene and other layered materials can be exploited to simplify the theoretical description of their plasmonic and polaritonic modes. We present an analytical theory that allows us to simulate these excitations…
We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
In the last two decades, the three-beams pump-push-probe (PPP) technique has become a well-established tool for investigating the multidimensional configurational space of a molecule, as it permits to disclose precious information about the…
The edge-functionalization of graphene nanoplatelets (GnP) was carried out exploiting diazonium chemistry, aiming at the synthesis of edge decorated nanoparticles to be used as building blocks in the preparation of engineered nanostructured…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
Field-enhanced infrared molecular spectroscopy has been widely applied in chemical analysis, environment monitoring, and food and drug safety. The sensitivity of molecular spectroscopy critically depends on the electromagnetic field…
Over the past twenty years, the field of plasmonics has been revolutionized with the isolation and utilization of two--dimensional materials, particularly graphene. Consequently there is significant interest in rapid, robust, and highly…
Particle accelerator modeling is an important field of research and development, essential to investigating, designing and operating some of the most complex scientific devices ever built. Kinetic simulations of relativistic, charged…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
Nanometer-sized molecular structures exhibiting mechanical-like switching between discrete states are of great interest for their potential uses in nanotechnology and materials science. Designing such structures and understanding how they…
A simple solvent exchange method is introduced to prepare high-concentration and surfactant-free graphene liquid dispersion. Natural graphite flakes are first exfoliated into graphene in dimethylformamide (DMF). DMF is then exchanged by…