Rectification and separation of mixtures of active and passive particles driven by temperature difference.

Transport and separation of binary mixtures of active and passive particles are investigated in the presence of temperature differences. It is found that temperature differences can strongly affect the rectification and separation of the mixtures. For active particles, there exists an optimal temperature difference at which the rectified efficiency is maximal. Passive particles are not propelled and move by collisions with active particles, so the response to temperature differences is more complicated. By changing the system parameters, active particles can change their directions, while passive particles always move in the same direction. The simulation results show that the separation of mixtures is sensitive to the system parameters, such as the angular velocity, the temperature difference, and the polar alignment. The mixed particles can be completely separated under certain conditions.

Transport of particles driven by the traveling obstacle arrays.

Transport of three types of particles (passive particles, active particles without polar interaction, and active particles with polar interaction) is numerically investigated in the presence of traveling obstacle arrays. The transport behaviors are different for different types of particles. For passive particles, there exists an optimal traveling speed (or the translational diffusion) at which the average velocity of particles takes its maximum value. For active particles without polar interaction, the average velocity of particles is a peaked function of the obstacle traveling speed. The average velocity decreases monotonically with increase of the rotational diffusion for large driving speed, while it is a peaked function of the rotational diffusion for small driving speed. For active particles with polar interaction, interestingly, within particular parameter regimes, active particles can move in the opposite direction to the obstacles. The average velocity of particles can change its direction by changing the system parameters (the obstacles driving speed, the polar interaction strength, and the rotational diffusion).

Giant negative mobility of inertial particles caused by the periodic potential in steady laminar flows.

Transport of an inertial particle advected by a two-dimensional steady laminar flow is numerically investigated in the presence of a constant force and a periodic potential. Within particular parameter regimes, this system exhibits absolute negative mobility, which means that the particle can travel in a direction opposite to the constant force. It is found that the profile of the periodic potential plays an important role in the nonlinear response regime. Absolute negative mobility can be drastically enhanced by applying appropriate periodic potential, the parameter regime for this phenomenon becomes larger and the amplitude of negative mobility grows exceedingly large (giant negative mobility). In addition, giant positive mobility is also observed in the presence of appropriate periodic potential.

Mixing and demixing of binary mixtures of polar chiral active particles.

We study a binary mixture of polar chiral (counterclockwise or clockwise) active particles in a two-dimensional box with periodic boundary conditions. Besides the excluded volume interactions between particles, the particles are also subjected to the polar velocity alignment. From the extensive Brownian dynamics simulations, it is found that the particle configuration (mixing or demixing) is determined by the competition between the chirality difference and the polar velocity alignment. When the chirality difference competes with the polar velocity alignment, the clockwise particles aggregate in one cluster and the counterclockwise particles aggregate in the other cluster; thus, the particles are demixed and can be separated. However, when the chirality difference or the polar velocity alignment is dominant, the particles are mixed. Our findings could be used for the experimental pursuit of the separation of binary mixtures of chiral active particles.

Effects of hydrodynamic interactions on rectified transport of self-propelled particles.

Directed transport of self-propelled particles is numerically investigated in a three-dimensional asymmetric potential. Beside the steric repulsive forces, hydrodynamic interactions between particles have been taken into account in an approximate way. From numerical simulations, we find that hydrodynamic interactions can strongly affect the rectified transport of self-propelled particles. Hydrodynamic interactions enhance the performance of the rectified transport when particles can easily pass across the barrier of the potential, and reduce the rectified transport when particles are mainly trapped in the potential well.

Tumor proliferation and diffusion on percolation clusters.

We study in silico the influence of host tissue inhomogeneity on tumor cell proliferation and diffusion by simulating the mobility of a tumor on percolation clusters with different homogeneities of surrounding tissues. The proliferation and diffusion of a tumor in an inhomogeneous tissue could be characterized in the framework of the percolation theory, which displays similar thresholds (0.54, 0.44, and 0.37, respectively) for tumor proliferation and diffusion in three kinds of lattices with 4, 6, and 8 connecting near neighbors. Our study reveals the existence of a critical transition concerning the survival and diffusion of tumor cells with leaping metastatic diffusion movement in the host tissues. Tumor cells usually flow in the direction of greater pressure variation during their diffusing and infiltrating to a further location in the host tissue. Some specific sites suitable for tumor invasion were observed on the percolation cluster and around these specific sites a tumor can develop into scattered tumors linked by some advantage tunnels that facilitate tumor invasion. We also investigate the manner that tissue inhomogeneity surrounding a tumor may influence the velocity of tumor diffusion and invasion. Our simulation suggested that invasion of a tumor is controlled by the homogeneity of the tumor microenvironment, which is basically consistent with the experimental report by Riching et al. as well as our clinical observation of medical imaging. Both simulation and clinical observation proved that tumor diffusion and invasion into the surrounding host tissue is positively correlated with the homogeneity of the tissue.

Autonomous pump against concentration gradient.

Using non-equilibrium molecular dynamics and Monte Carlo methods, we have studied the molecular transport in asymmetric nanochannels. The efficiency of the molecular pump depends on the angle and apertures of the asymmetric channel, the environmental temperature and average concentration of the particles. The pumping effect can be explained as the competition between the molecular force field and the thermal disturbance. Our results provide a green approach for pumping fluid particles against the concentration gradient through asymmetric nanoscale thin films without any external forces. It indicates that pumping vacuum can be a spontaneous process.

Chirality separation of mixed chiral microswimmers in a periodic channel.

Dynamics and separation of mixed chiral microswimmers are numerically investigated in a channel with regular arrays of rigid half-circle obstacles. For zero shear flow, transport behaviors are the same for different chiral particles: the average velocity decreases with increase of the rotational diffusion coefficient, the direction of the transport can be reversed by tuning the angular velocity, and there exists an optimal value of the packing fraction at which the average velocity takes its maximal value. However, when the shear flow is considered, different chiral particles show different behaviors. By suitably tailoring parameters, particles with different chiralities can move in different directions and can be separated. In addition, we also proposed a space separation method by introducing a constant load, where counterclockwise and clockwise particles stay in different regions of the channel.

Entropic ratchet transport of interacting active Brownian particles.

Directed transport of interacting active (self-propelled) Brownian particles is numerically investigated in confined geometries (entropic barriers). The self-propelled velocity can break thermodynamical equilibrium and induce the directed transport. It is found that the interaction between active particles can greatly affect the ratchet transport. For attractive particles, on increasing the interaction strength, the average velocity first decreases to its minima, then increases, and finally decreases to zero. For repulsive particles, when the interaction is very weak, there exists a critical interaction at which the average velocity is minimal, nearly tends to zero, however, for the strong interaction, the average velocity is independent of the interaction.

Hydrodynamically enforced entropic Brownian pump.

Transport of overdamped Brownian particles in a finite hydrodynamical channel is investigated in the presence of the ac driving force and the pressure-driven flow. The system is bounded by two particle reservoirs. With the help of the Fick-Jacobs method, we obtain the directed current of Brownian particles and the pumping capacity of the system. The directed transport is determined by the competitions among the asymmetry of the channel, the ac driving force, the pressure-driven flow, and the concentration difference. Their interplays can exhibit the peculiar properties. Remarkably, the particles can be pumped through the channel from the lower concentration reservoir to the higher concentration one, or from the lower pressure side to the higher pressure one. In addition, due to the existence of the pressure drop, ac driving force still plays the significant role on directed transport even in a completely symmetric channel. Our results could be implemented in constrained structures with narrow channels or pores where the particles are suspended in a solvent.

Nonlinear thermal conductance in single-wall carbon nanotubes: negative differential thermal resistance.

Nonlinear thermal conductance in single-wall carbon nanotubes (CNTs) is investigated by applying the large temperature difference. From the classical molecular dynamics simulations, we observe the occurrence of negative differential thermal resistance (NDTR) in CNTs, namely, there exist a region of temperature difference, where the heat flux decreases as the applied temperature difference increases. Double NDTRs even occur in some CNTs with special diameters. When the length of CNTs increases, NDTR regime reduces and vanishes in the thermodynamic limit. CNTs with NDTR may be the good candidate materials for designing thermal devices such as thermal transistors, thermal logic gates, and thermal memory.

Rectification and diffusion of self-propelled particles in a two-dimensional corrugated channel.

Rectification and diffusion of noninteracting self-propelled particles is numerically investigated in a two-dimensional corrugated channel. From numerical simulations, we obtain the average velocity and the effective diffusion coefficient. It is found that the self-propelled particles can be rectified by the self-propelled velocity. There exist optimal values of the parameters (the self-propelled velocity, the translational diffusion constant, and the height of the potential) at which the average velocity takes its maximal value. There exists an optimal translational diffusion at which the effective diffusion constant is maximal. The self-propelled velocity can strongly increase the effective diffusion, while the large rotational diffusion rate can strongly suppress the effective diffusion.

Rectified brownian transport in corrugated channels: Fractional brownian motion and Lévy flights.

We study fractional brownian motion and Lévy flights in periodic corrugated channels without any external driving forces. From numerical simulations, we find that both fractional gaussian noise and Lévy-stable noise in asymmetric corrugated channels can break thermodynamical equilibrium and induce directed transport. The rectified mechanisms for fractional brownian motion and Lévy flights are different. The former is caused by non-uniform spectral distribution (low or high frequencies) of fractional gaussian noise, while the latter is due to the nonthermal character (occasional long jumps) of the Lévy-stable noise. For fractional brownian motion, average velocity increases with the Hurst exponent for the persistent case, while for the antipersistent case there exists an optimal value of Hurst exponent at which average velocity takes its maximal value. For Lévy flights, the group velocity decreases monotonically as the Lévy index increases. In addition, for both cases, the optimized periodicity and radius at the bottleneck can facilitate the directed transport. Our results could be implemented in constrained structures with narrow channels and pores where the particles undergo anomalous diffusion.

Regulation of Turing patterns in a spatially extended chlorine-iodine-malonic-acid system with a local concentration-dependent diffusivity.

A chlorine-iodine-malonic-acid Turing system involving a local concentration-dependent diffusivity (LCDD) has fundamental significance for physical, chemical, and biological systems with inhomogeneous medium. We investigated such a system by both numerical computation and mathematical analysis. Our research reveals that a variable local diffusivity has an evident effect on regulating the Turing patterns for different modes. An intrinsic square-root law is given by λ ∼ (c(1)+c(2)k)(1/2), which relates the pattern wavelength (λ) with the LCDD coefficient (k). This law indicates that the system pattern has the properties of an equivalent Turing pattern. The current study confirms that, for the Turing system with LCDD, the system pattern form retains the basic characteristics of a traditional Turing pattern in a wide range of LCDD coefficients.

Thermal control in graphene nanoribbons: thermal valve, thermal switch and thermal amplifier.

We study the thermal transport in graphene nanoribbons by using nonequilibrium molecular dynamics simulations. It is reported that the three-terminal graphene nanoribbons can perform some functions of thermal devices such as thermal valve, thermal switch and thermal amplifier. Electronic devices have transformed almost all aspects of our lives. It has not escaped our attention that the graphene nanoribbons we have presented here may have similar surprising applications in devices that allow the flow of heat to be controlled in a short future.

In silico synergism and antagonism of an anti-tumour system intervened by coupling immunotherapy and chemotherapy: a mathematical modelling approach.

Based on the logistic growth law for a tumour derived from enzymatic dynamics, we address from a physical point of view the phenomena of synergism, additivity and antagonism in an avascular anti-tumour system regulated externally by dual coupling periodic interventions, and propose a theoretical model to simulate the combinational administration of chemotherapy and immunotherapy. The in silico results of our modelling approach reveal that the tumour population density of an anti-tumour system, which is subject to the combinational attack of chemotherapeutical as well as immune intervention, depends on four parameters as below: the therapy intensities D, the coupling intensity I, the coupling coherence R and the phase-shifts Φ between two combinational interventions. In relation to the intensity and nature (synergism, additivity and antagonism) of coupling as well as the phase-shift between two therapeutic interventions, the administration sequence of two periodic interventions makes a difference to the curative efficacy of an anti-tumour system. The isobologram established from our model maintains a considerable consistency with that of the well-established Loewe Additivity model (Tallarida, Pharmacology 319(1):1-7, 2006). Our study discloses the general dynamic feature of an anti-tumour system regulated by two periodic coupling interventions, and the results may serve as a supplement to previous models of drug administration in combination and provide a type of heuristic approach for preclinical pharmacokinetic investigation.

Anomalous negative differential thermal resistance in a momentum-conserving lattice.

A two-segment Fermi-Pasta-Ulam lattice has been investigated by using nonequilibrium molecular dynamics. Here we present an anomalous negative differential thermal resistance (NDTR) that has not been reported in Frenkel-Kontorova and φ(4) lattices up to the present. The NDTR disappears in the low-temperature region. The region of NDTR shifts from the large to the small temperature difference region as the system size increases. The anomalous dependence of NDTR on the temperature can be explained as the negative effect induced by the nonlinear coupling. The explanation can also cover the phenomenon of NDTR in momentum-nonconserved lattices.

Particle diode: rectification of interacting Brownian ratchets.

Transport of Brownian particles interacting with each other via the Morse potential is investigated in the presence of an ac driving force applied locally at one end of the chain. By using numerical simulations, we find that the system can behave as a particle diode for both overdamped and underdamped cases. For low frequencies, the transport from the free end to the ac acting end is prohibited, while the transport from the ac acting end to the free end is permitted. However, the polarity of the particle diode will reverse for medium frequencies. There exists an optimal value of the well depth of the interaction potential at which the average velocity takes its maximum. The average velocity υ decreases monotonically with the system size N by a power law υ ∝ N(-1).

Double negative differential thermal resistance induced by nonlinear on-site potentials.

We study heat conduction through one-dimensional homogeneous lattices in the presence of the nonlinear on-site potentials containing the bounded and unbounded parts, and the harmonic interaction potential. We observe the occurrence of double negative differential thermal resistance (NDTR); namely, there exist two regions of temperature difference, where the heat flux decreases as the applied temperature difference increases. The nonlinearity of the bounded part contributes to NDTR at low temperatures and NDTR at high temperatures is induced by the nonlinearity of the unbounded part. The nonlinearity of the on-site potentials is necessary to obtain NDTR for the harmonic interaction homogeneous lattices. However, for the anharmonic homogeneous lattices, NDTR even occurs in the absence of the on-site potentials, for example, the rotator model.

Scaling dynamic response and destructive metabolism in an immunosurveillant anti-tumor system modulated by different external periodic interventions.

On the basis of two universal power-law scaling laws, i.e. the scaling dynamic hysteresis in physics and the allometric scaling metabolism in biosystem, we studied the dynamic response and the evolution of an immunosurveillant anti-tumor system subjected to a periodic external intervention, which is equivalent to the scheme of a radiotherapy or chemotherapy, within the framework of the growth dynamics of tumor. Under the modulation of either an abrupt or a gradual change external intervention, the population density of tumors exhibits a dynamic hysteresis to the intervention. The area of dynamic hysteresis loop characterizes a sort of dissipative-therapeutic relationship of the dynamic responding of treated tumors with the dose consumption of accumulated external intervention per cycle of therapy. Scaling the area of dynamic hysteresis loops against the intensity of an external intervention, we deduced a characteristic quantity which was defined as the theoretical therapeutic effectiveness of treated tumor and related with the destructive metabolism of tumor under treatment. The calculated dose-effectiveness profiles, namely the dose cumulant per cycle of intervention versus the therapeutic effectiveness, could be well scaled into a universal quadratic formula regardless of either an abrupt or a gradual change intervention involved. We present a new concept, i.e., the therapy-effect matrix and the dose cumulant matrix, to expound the new finding observed in the growth and regression dynamics of a modulated anti-tumor system.