arXiv subjects
Publications and source records attributed to Haiping Fang.
Composed of organic compounds, Kapton tape is regularly used as a non-conducting and non-magnetic material in cryogenic experiments. Here we report the discovery of Meisser effect at transition temperature (Tc) of ~ 3.8 K and ~ 8.0 K in Kapton tapes. New organic superconducting materials may be further explored in the tapes.
Under ambient conditions, we directly observed NaCl crystals experimentally in the rGO membranes soaked in the salt solution with concentration below and far below the saturated concentration. Moreover, in most probability, the NaCl crystals show stoichiometries behavior. We attribute this unexpected crystallization to the cation-π interactions between the ions and the aromatic rings of the rGO.
Chemical potential is an effective way to drive phase transition or express wettability. In this letter, we present a chemical-potential-based lattice Boltzmann model to simulate multiphase flows. The nonideal force is directly evaluated by a chemical potential. The model theoretically satisfies thermodynamics and Galilean invariance. The computational efficiency is improved owing to avoiding the calculation of pressure tensor. We have derived several chemical potentials of the popular equations of state from the free-energy density function. An effective chemical-potential boundary condition is implemented to investigate the wettability of a solid surface. Remarkably, the numerical results show that the contact angle can be linearly tuned by the surface chemical potential.
Because they may provide ultrathin, high-flux, and energy-efficient membranes for precise ionic and molecular sieving in aqueous solution, GO membranes (partially oxidized, stacked sheets of graphene) have shown great potential in water desalination and purification, gas and ion separation, biosensors, proton conductors, lithium-based batteries and super-capacitors. Unlike carbon nanotube (CNT) membranes, in which the nanotube pores have fixed sizes, the pores of GO membranes - the interlayer spacing between GO sheets - are of variable size. This presents a challenge for using GO membranes for filtration. Despite the great efforts to tune and fix the interlayer spacing, it remains difficult both to reduce the interlayer spacing sufficiently to exclude small ions while keeping this separation constant against the tendency of GO membranes to swell when immersed in aqueous solution, which greatly affects the applications of GO membranes. Here, we demonstrate experimentally that highly efficient and selective ion rejection by GO membranes can be readily achieved by controlling the interlayer spacing of GO membranes using cations (K+, Na+, Ca2+, Li+ and Mg2+) themselves. The interspacing can be controlled with precision as small as 1 A, and GO membranes controlled by one kind of cation can exclude other cations with a larger hydrated volume, which can only be accommodated with a larger interlayer spacing. First-principles calculations reveal that the strong noncovalent cation-pi interactions between hydrated cations in solution and aromatic ring structures in GO are the cause of this unexpected behavior. These findings open up new avenues for using GO membranes for water desalination and purification, lithium-based batteries and super-capacitors, molecular sieves for separating ions or molecules, and many other applications.
We directly observed molecular-thick aqueous salt-solution pancakes on a hydrophobic graphite surface under ambient conditions employing atomic force microscopy. This observation indicates the unexpected molecular-scale hydrophilicity of the salt solution on graphite surfaces, which is different from the macroscopic wetting property of a droplet standing on the graphite surface. Interestingly, the pancakes spontaneously displayed strong positively charged behavior. Theoretical studies showed that the formation of such positively charged pancakes is attributed to cation-π interactions between Na+ ions in the aqueous solution and aromatic rings on the graphite surface, promoting the adsorption of water molecules together with cations onto the graphite surface; i.e., Na+ ions as a medium adsorbed to the graphite surface through cation-π interactions on one side while at the same time bonding to water molecules through hydration interaction on the other side at a molecular scale. These findings suggest that actual interactions regarding carbon-based graphitic surfaces including those of graphene, carbon nanotubes, and biochar may be significantly different from existing theory and they provide new insight into the control of surface wettability, interactions and related physical, chemical and biological processes.
Thermally driven nanotube nanomotors provide linear mass transportation controlled by a temperature gradient. However, the underlying mechanism is still unclear where the mass transportation velocity in experiment is much lower than that resulting from simulations. Considering that defects are common in fabricated nanotubes, we use molecular dynamics simulations to show that the mass transportation would be considerably impeded by the potential barriers or wells induced by the defects, which provides a possible picture to understand the relative low value at microscopic level. The optimal structure and the factors which would affect the performance are discussed. The result indicates considering defects is helpful in designing nanotube nanomotor and other new nanomotor-based devices.
Using a simple theoretical model of a nanoscale asymmetric particle/molecule with asymmetric structure or/and asymmetric charge distribution, here using a charge dipole as an example, we show that there is unidirectional transportation mediated by non-white fluctuations if the asymmetric orientation of the particle/molecule is constrained. This indicates the existence of an inherent equivalent force, which drives the particle/molecule itself along the orientation of the asymmetric particle in the environment of fluctuations. In practical systems, equivalent force also exist in the asymmetric molecules, such as water and ethanol, at the ambient condition since thermal fluctuations are not white anymore at nanoscale [Wan, R., J. Hu, and H. Fang, Sci. China Phys. Mech. Astron. 2012, 55, 751]. Molecular dynamic simulations show that there is unidirectional transportation of an ultrathin water layer on solid surface at room temperature when the orientations of water molecules have a preference. The finding will play an essential role in the understanding of the world from a molecular view and the developing of novel technology for various nanoscale and bulk applications, such as chemical separation, water treatment, sensing and drug delivery.
Using molecular dynamics simulations, we show that free diffusion of a nanoscale particle (molecule) with asymmetric structure critically depends on the orientation in a finite timescale of picoseconds to nanoseconds. In a timescale of ~100 ps, there are ~10% more possibilities for the particle moving along the initial orientation than moving opposite to the orientation; and the diffusion distances of the particle reach ~1 nm. We find that the key to this observation is the orientation-dependence of the damping force to the moving of the nanoscale particle and a finite time is required to regulate the particle orientation. This finding extends the work of Einstein to nano-world beyond random Brownian motion, thus will have a critical role in the understanding of the nanoscale world.
Based on a simple model, we theoretically show that asymmetric transportation is possible in nanoscale systems experiencing thermal noise without the presence of external fluctuations. The key to this theoretical advance is that the correlation lengths of the thermal fluctuations become significantly long for nanoscale systems. This differs from macroscopic systems in which the thermal noises are usually treated as white noise. Our observation does not violate the second law of thermodynamics, since at nanoscale, extra energy is required to keep the asymmetric structure against thermal fluctuations.
The local mechanical properties of DNA are believed to play an important role in their biological functions and DNA-based nanomechanical devices. Using a simple sphere-tip compression system, the local radial mechanical properties of DNA are systematically studied by changing the tip size. The compression simulation results for the 16 nm diameter sphere tip are well consistent with the experimental results. With the diameter of the tip decreasing, the radial compressive elastic properties under external loads become sensitive to the tip size and the local DNA conformation. There appears a suddenly force break in the compression-force curve when the sphere size is less than or equal to 12 nm diameter. The analysis of the hydrogen bonds and base stacking interaction shows there is a local unwinding process occurs. During the local unwinding process, first the hydrogen bonds between complement base pairs are broken. With the compression aggregating, the local backbones in the compression center are unwound from the double helix conformation to a kind of parallel conformation. This local unwinding behavior deducing by external loads is helpful to understand the biological process, and important to DNA-based nanomechanical devices.
Galilean invariance is a fundamental property; however, although the lattice Boltzmann equation itself is Galilean invariant, this property is usually not taken into account in the treatment of the fluid-solid interface. Here, we show that consideration of Galilean invariance in fluid-solid interfacial dynamics can greatly enhance the computational accuracy and robustness in a numerical simulation. Surprisingly, simulations are so vastly improved that the force fluctuation is very small and a time average becomes unnecessary.
The existence of net flux across the nanochannels under the asymmetrical static electric fields obtained at room temperature from molecular dynamics (MD) simulations [Nat. Nanotechnol. 2, 709 (2007); Phys. Rev. Lett. 101, 064502 (2008)] has been extensively queried on whether the second law of the thermodynamics holds, and whether the observations result from the numerical artifacts. Here we use a simple mathematics to demonstrate the existence of biased-directional transportation (net flux across the channel) in those asymmetrical nanoscale systems at room temperature, at least in the MD simulations. We find that the key to the existence of biased-directional transportation is that the thermal noise is not white anymore at nanoscale; it includes the color noise with an autocorrelation time length (for MD simulation, this length is of ~10 ps).
The evaporation of a tiny amount of water on the solid surface with different wettability has been studied by molecular dynamics simulations. We found that, as the surface changed from hydrophobicity to hydrophility, the evaporation speed did not show a monotonically decrease from intuition, but increased first, and then decreased after reached a maximum value. The competition between the number of the water molecules on the water-gas surface from where the water molecules can evaporate and the potential barrier to prevent those water molecules from evaporating results in the unexpected behavior of the evaporation. A theoretical model based on those two factors can fit the simulation data very well. This finding is helpful in understanding the evaporation on the biological surfaces, designing artificial surface of ultra fast water evaporating or preserving water in soil.
Water molecules, confined in a carbon nanotube, were monitored using molecular dynamics simulation. Spontaneous directional transportation during a long timescale was observed in the symmetrical nanochannel by a ratchet-like mechanism. This ratchet-like system was without any asymmetrical structure or external field, while the asymmetric ratchet-like potential solely resulted from the transported water molecules that formed hydrogen-bonded chains. Remarkably, the resulting net water fluxes reached the level of the biological channel and the average duration for spontaneous directional transportation reached the timescale of many biomolecular functions. This is the first report that heat energy from the surroundings can be used to drive molecules uni-directionally during a long timescale in a nanochannel system. This effect is ascribed to the unique structure of the water molecule.
The states of gas accumulated at the liquid-solid interface are analyzed based on the continuum theory where the Hamaker constant is used to describe the long-range interaction at the microscopic scale. The Hamaker constant is always negative, whereas the gas spreading coefficient can be either sign. Despite the complexity of gas, including that the density profile may not be uniform due to absorption on both solid and liquid surfaces, we predict three possible gas states at the liquid-solid interface, i.e. complete wetting, partial wetting and pseudopartial wetting. These possible gas states correspond respectively to a gas pancake (or film) surrounded by a wet solid, a gas bubble with a finite contact angle, and a gas bubble(s) coexisting with a gas pancake. Typical thickness of the gas pancakes is at the nanoscale within the force range of the long-range interaction, whereas the radius of the gas bubbles can be large. The state of gas bubble(s) coexisting with a gas film is predicted theoretically for the first time. Our theoretical results can contribute to the development of a unified picture of gas nucleation at the liquid-solid interface.
A lattice Boltzmann model was proposed to simulate electrowetting-on-dielectric (EWOD). The insulative vapor and the electrolyte liquid droplet were simulated by the lattice Boltzmann method respectively, and the linear property between cosine of contact angle and the electric field force confirms the reliability of this model. In the simulation of electrolyte flowing in a rough-wall channel under an external electric field, we found that a narrow channel is more sensitive than a broad channel and the flux decreases monotonously as the electric field increase, but may suddenly increase if the electric field is strong enough.
We study the deformation and motion of an erythrocyte in fluid flows via a lattice Boltzmann method. To this purpose, the bending rigidity and the elastic modulus of isotropic dilation are introduced and incorporated with the lattice Boltzmann simulation, and the membrane-flow interactions on both sides of the membrane are carefully examined. We find that the static biconcave shape of an erythrocyte is quite stable and can effectively resist the pathological changes on their membrane. Further, our simulation results show that in shear flow, the erythrocyte will be highly flattened and undergo tank tread-like motion. This phenomenon has been observed by experiment very long time ago, but it has feazed the boundary integral and singularity methods up to the present. Because of its intrinsically parallel dynamics, this lattice Boltzmann method is expected to find wide applications for both single and multi-vesicles suspension as well as complex open membranes in various fluid flows for a wide range of Reynolds numbers.
Localization properties of residue fluctuations in globular proteins are studied theoretically by using the Gaussian network model. Participation ratio for each residue fluctuation mode is calculated. It is found that the relationship between participation ratio and frequency is similar for all globular proteins, indicating a universal behavior in spite of their different size, shape, and architecture.