相关论文: Translocation and encapsulation of siRNA inside ca…

In an effort to design efficient platform for siRNA delivery, we combine all atom classical and quantum simulations to study the binding of small interfering RNA (siRNA) by pristine single wall carbon nanotube (SWCNT). Our results show that…

Spontaneous entry of water molecules inside single-wall carbon nanotubes (SWCNTs) has been confirmed by both simulations and experiments. Using molecular dynamics simulations, we have studied the thermodynamics of filling of a (6,6) carbon…

A detailed understanding of energy transduction is crucial for achieving precise control of energy flow in complex, integrated systems. In this context, carbon nanotubes (CNTs) are intriguing model systems due to their rich,…

Narrow carbon nanotubes (CNTs) desalinate water, mimicking water channels of biological membranes, yet the physics behind selectivity, especially, the effect of the membrane embedding CNTs on water and ion transfer, is still unclear. Here,…

The energetic and transport properties of a double-stranded DNA dodecamer encapsulated in hydrophobic carbon nanotubes are probed employing two limiting nanotube diameters, D=4 nm and D=3 nm, corresponding to (51,0) and (40,0) zig-zag…

A new general route for siRNA delivery is presented combining porous core-shell silica nanocarriers with a modularly designed multifunctional block copolymer. Specifically, the internal storage and release of siRNA from mesoporous silica…

We propose to use l_0/(l_0+L) for the energy transmission covering both ballistic and diffusive regimes, where l_0 is mean free path and L is system length. This formula is applied to heat conduction in carbon nanotubes (CNTs). Calculations…

We investigate theoretically the translocation of structured RNA/DNA molecules through narrow pores which allow single but not double strands to pass. The unzipping of basepaired regions within the molecules presents significant kinetic…

It is well known that water inside hydrophobic nano-channels diffuses faster than bulk water. Recent theoretical studies have shown that this enhancement depends on the size of the hydrophobic nanochannels. However, experimental evidence of…

Single walled carbon nanotubes (SWNT) have displayed a wealth of quantum transport phenomena thus far. Defect free, unperturbed SWNTs with wellbehaved or tunable metal contacts are important to probing the intrinsic electrical properties of…

In this work, by means of molecular dynamics simulations, we consider mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with the diameter of about 1.4 nm. The influence of the non-equilibrium thermal…

Carbon nanotube (CNT) have been known to increase the heat transfer at the solid-liquid interfaces, but have a limitation due to the interfacial thermal resistance. Vibrational mismatch at the interface leads to this interfacial thermal…

We present a simplified model of the dynamics of translocation of RNA through a nanopore which only allows the passage of unbound nucleotides. In particular, we consider the disorder averaged translocation dynamics of random, two-component,…

Vapor pressure grows rapidly above the boiling temperature, and past the critical point liquid droplets disintegrate. Our atomistic simulations show that this sequence of events is reversed inside carbon nanotubes (CNT). Droplets…

Single-wall carbon nanotubes (SWNTs) are best known in their hollow cylindrical shapes, but the ground state of large-diameter tubes actually corresponds to a collapsed dumbbell-like structure, where the opposite sides of the nanotube wall…

The mechanism of the selective dispersion of single-walled carbon nanotubes (CNTs) by polyfluorene polymers is studied in this paper. Using extensive molecular dynamics simulations, it is demonstrated that diameter selectivity is the result…

Translocation through a nanopore is a new experimental technique to probe physical properties of biomolecules. A bulk of theoretical and computational work exists on the dependence of the time to translocate a single unstructured molecule…

We show using molecular dynamics simulation that spatial confinement of water inside carbon nanotubes (CNT) substantially increases its boiling temperature and that a small temperature growth above the boiling point dramatically raises the…

We present the results of analytical study and Molecular Dynamics simulation of low energy nonlinear non-stationary dynamics of single-walled carbon nanotubes (CNTs). New phenomena of intensive energy exchange between different parts of CNT…

Although carbon nanotubes are potential candidates for DNA encapsulation and subsequent delivery of biological payloads to living cells, the thermodynamical spontaneity of DNA encapsulation under physiological conditions is still a matter…