Chapter II: Active Matter with Spatially Varying Transport Properties
2.7 Appendix: Brownian Dynamics Simulations of Active Brownian
Langevin equations. For active Brownian particles the equations are given by
0=βππΌπΌ+ππ π€π ππΌ +πππΌ+ππ΅πΌ, (2.60)
0=βππ ππΌ+π³π΅πΌ, (2.61)
πππΌ
π π‘
=ππΌΓππΌ, (2.62)
whereπΌπΌ and ππΌ are the translational and angular velocities of particle πΌ. The resistive medium in which the particles move (e.g. a fluid) exert translational and rotational drag forces and torques: βππΌπΌandβππ ππΌ, respectively. Each individual
particle πΌ has its self-propulsive swim force ππ π€π ππΌ = π π0ππΌ, where π0 is the free-space swim velocity and ππΌ is the direction of swimming. The interparticle collisional force on particle πΌ is πππΌ. In dilute suspensions of ABPs interactions between particles are rare and the interparticle forces can be neglected. The random Brownian force/torque areππ΅πΌ andπ³πΌπ΅, with the white noise statistics:
ππ΅πΌ(π‘)=0, ππ΅πΌ(π‘)ππ΅π½(π‘β²)=2π2π·ππ°πΏπΌ π½πΏ(π‘βπ‘β²), (2.63) π³πΌπ΅(π‘)=0, π³π΅πΌ(π‘)π³π΅π½(π‘β²)=2π2
π /ππ π°πΏπΌ π½πΏ(π‘βπ‘β²). (2.64) Here, Β· represents the ensemble average, π·π is the translational diffusivity, πΏπΌ π½is the Kronecker delta, andππ =1/π·π is the reorientation time scale.
The BD simulation is performed by integrating the Langevin equations numerically in time. In chapters 2 and 3 we have used the explicit Euler method with intrinsic error from the numerical method of π( (Ξπ‘)2). However, errors of π(Ξπ‘) occur in positions of particles whenever they pass the interface of the two regions with different activities. Therefore, the overall magnitude of error of simulations isπ(Ξπ‘).
Our choice of Ξπ‘ ensures that errors in positions of particles from each step is at most an order of 0.1% of the shortest length scale in the system. For suspensions in bounded domains, we use the potential-free algorithm [25] to compute forces exerted by hard walls. The pressure exerted by particles on a wall is obtained by dividing the total force exerted by particles on the wall with the area (or length in 2D) of the wall.
References
[1] I. Buttinoni, G. Volpe, F. KΓΌmmel, G. Volpe, and C. Bechinger, βActive Brownian motion tunable by light,βJ. Phys. Condens. Matter, vol. 24, no. 28, p. 284 129, Jul. 2012.
[2] J. M. Walter, D. Greenfield, C. Bustamante, and J. Liphardt, βLight-powering Escherichia coli with proteorhodopsin,βProc. Natl. Acad. Sci., vol. 104, no. 7, pp. 2408β2412, Feb. 2007.
[3] N. A. SΓΆker, S. Auschra, V. Holubec, K. Kroy, and F. Cichos, βHow activ- ity landscapes polarize microswimmers without alignment forces,β Physical Review Letters, vol. 126, no. 22, p. 228 001, 2021.
[4] J. Hasnain, G. Menzl, S. Jungblut, and C. Dellago, βCrystallization and flow in active patch systems,βSoft Matter, vol. 13, no. 5, pp. 930β936, Feb. 2017.
[5] J. Stenhammar, R. Wittkowski, D. Marenduzzo, and M. E. Cates, βLight- induced self-assembly of active rectification devices,βSci. Adv., vol. 2, no. 4, e1501850, Apr. 2016.
[6] G. Frangipane et al., βDynamic density shaping of photokinetic E. Coli,β
Elife, vol. 7, pp. 1β14, Aug. 2018.
[7] J. Arlt, V. A. Martinez, A. Dawson, T. Pilizota, and W. C. Poon, βPainting with light-powered bacteria,βNat. Commun., vol. 9, no. 1, p. 768, Dec. 2018.
[8] N. Koumakis, A. T. Brown, J. Arlt, S. E. Griffiths, V. A. Martinez, and W. C.
Poon, βDynamic optical rectification and delivery of active particles,β Soft Matter, vol. 15, no. 35, pp. 7026β7032, 2019.
[9] T. D. Ross, H. J. Lee, Z. Qu, R. A. Banks, R. Phillips, and M. Thomson,
βControlling organization and forces in active matter through optically defined boundaries,βNature, vol. 572, no. 7768, pp. 224β229, 2019.
[10] M. J. Schnitzer, βTheory of continuum random walks and application to chemotaxis,βPhys. Rev. E, vol. 48, no. 4, pp. 2553β2568, 1993.
[11] J. Tailleur and M. E. Cates, βStatistical mechanics of interacting run-and- tumble bacteria,βPhys. Rev. Lett., vol. 100, no. 21, p. 218 103, 2008.
[12] M. E. Cates and J. Tailleur, βWhen are active Brownian particles and run- and-tumble particles equivalent? Consequences for motility-induced phase separation,βEurophys. Lett., vol. 101, no. 2, p. 20 010, Jan. 2013.
[13] M. E. Cates and J. Tailleur, βMotility-Induced Phase Separation,βAnnu. Rev.
Condens. Matter Phys., vol. 6, no. 1, pp. 219β244, Mar. 2015.
[14] N. G. van Kampen, βDiffusion in inhomogeneous media,βZeitschrift fΓΌr Phys.
B Condens. Matter, vol. 68, no. 2-3, pp. 135β138, Jun. 1987.
[15] W. Yan and J. F. Brady, βThe force on a boundary in active matter,βJ. Fluid Mech., vol. 785, R1.1βR1.11, Dec. 2015.
[16] F. Hecht, βNew development in freefem++,βJournal of numerical mathemat- ics, vol. 20, no. 3-4, pp. 251β266, 2012.
[17] S. C. Takatori and J. F. Brady, βForces, stresses and the (thermo?) dynamics of active matter,βCurr. Opin. Colloid Interface Sci., vol. 21, pp. 24β33, Feb.
2016.
[18] A. K. Omar, Y. Wu, Z.-G. Wang, and J. F. Brady, βSwimming to Stability:
Structural and Dynamical Control via Active Doping,β ACS Nano, vol. 13, no. 1, pp. 560β572, Jan. 2019.
[19] S. C. Takatori, R. De Dier, J. Vermant, and J. F. Brady, βAcoustic trapping of active matter,βNature communications, vol. 7, no. 1, pp. 1β7, 2016.
[20] A. Dulaney and J. Brady, βWaves in active matter: The transition from ballistic to diffusive behavior,βPhysical Review E, vol. 101, no. 5, p. 052 609, 2020.
[21] F. J. Sevilla and L. A. G. Nava, βTheory of diffusion of active particles that move at constant speed in two dimensions,βPhysical Review E, vol. 90, no. 2, p. 022 130, 2014.
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[23] S. Goldstein, βOn diffusion by discontinuous movements, and on the telegraph equation,β The Quarterly Journal of Mechanics and Applied Mathematics, vol. 4, no. 2, pp. 129β156, 1951.
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C h a p t e r 3
REVERSE OSMOTIC EFFECTS IN ACTIVE MATTER
This Chapter includes content from our previously published article:
[1] H. Row and J. F. Brady, βReverse osmotic effect in active matter,β Physical Review E, vol. 101, no. 6, p. 062 604, 2020. doi:10.1103/PhysRevE.101.
062604,
In the preceding Chapter we obtained analytical and numerical solutions to describe distributions of active matter when its transport properties abruptly vary in space.
Now we consider the mechanics of the systems and reveal more important conse- quences of the variation in transport properties. Applying a macroscopic mechanical force balance to active suspensions we find a spatial variation in activity can result a spontaneous reverse osmotic effect in active matter. We show that the reverse osmotic effect can be utilized as a novel way to pump fluid from regions of high concentration to low. We also show that an object in a bath of active particles with spatially varying activity can exhibit a reverse diffusiophoretic motion.
3.1 Particle Phase Pressure on Walls
In order to describe the mechanics of active suspensions, we start by considering the pressure exerted by active particles, or the particle phase pressure. When active matter systems are confined, particles accumulate at the no-flux walls in sharp boundary layers [1] as shown in the preceding Chapter. The number density at a wall ππ€ can be much higher than in the bulk πππ’π π depending on the activityππ = π2/(π·ππ·π ). Since particles exert a local osmotic pressureΞ π π π π=ππ π·π =π ππ΅π at each point in space [2], the pressure exerted by active particles is higher on the wall (Ξ π€ =ππ€ππ΅π) than far from it (Ξ ππ’π π = πππ’π πππ΅π). The extra pressure on no-flux boundaries due to the activity is called the swim pressureΞ π π€π π = Ξ π€βΞ ππ’π π [1, 3]. (See section 1.3 for more detailed discussions on the swim pressure.)
At high (ππ β« 1) activities, the swim pressure is the dominant contribution to the particle phase pressure at a wall. Sinceπππ’π ππ is nearly constant for highly active particles as shown in the previous Chapter (see Fig. 2.3), the pressure exerted by particles on the wallsΞ π€ β Ξ π π€π π βΌ πππ’π ππ π·π π€π π βΌ π(πππ’π ππ)β will be different in the two regions if the run lengths are differentβ1 β β2.
43
100 102 104
0.5 1 1.5 2 2.5 3
100 102 104
100 101
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380
100 120 140 160 180 200
300 320 340 360 380
1
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10
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P e2
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100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380
104
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BD
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100 102 104
0.5 1 1.5 2 2.5 3
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380
100 120 140 160 180 200
300 320 340 360 380 400
100 120 140 160 180 200
300 320 340 360 380
100 120 140 160 180 200
300 320 340 360 380
1
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P e2
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100 120 140 160 180 200
300 320 340 360 380
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(a)
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(b)
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DR16=DR2
Figure 3.1: The ratio of the pressures exerted by ABPs on wall 1 (π§=βπΏ1) and wall 2 (π§=πΏ2) scaled with the ratio of corresponding run lengths when an active suspension is bounded by the two parallel walls as described in Fig. 2.7. The transport properties in the two regions are the same except for (a) the swim speed (ππ1/ππ2 =π2
1/π2
2) or (b) the rotational diffusivity (ππ1/ππ2 = π·π 2/π·π 1). The two regions have the same length (πΏ1 = πΏ2) and the distance between the walls πΏ =πΏ1+πΏ2is 100 times longer than the microscopic length scaleπΏ2=βοΈ
π·π2/π·π 2 in region 2. Markers are from pressures directly measured from BD simulations and lines are from the analytical solution (2.33)-(2.36). In the both cases the ratio of pressures exerted by particles on the walls isβ1/β2when activity is high (ππβ« 1)..
To test this prediction, we consider an active suspension bounded by parallel planar walls in section 2.3 (see Fig. 2.7 for a schematic description) and directly measure the pressure exerted by particles on the walls Ξ π€. In BD simulations we monitor the force transmitted when each APB collides with a wall to compute the pressure.
We compare pressures obtained by BD simulations with the pressures computed by Ξ π€ =ππ€ππ΅π using the analytical solution (2.33)-(2.36). As shown in Fig. 3.1, the ratio of pressures exerted by ABPs on the two walls is predicted very accurately. At largeππ the pressure is predicted to be linear in the run length, which is borne out precisely as shown in Fig. 3.1.
3.2 Mechanical Description of Active Matter with Spatially Varying Activity Now we take the whole suspension as a control volume as shown in Fig. 3.2 and consider a macroscopic mechanical force balance on the control volume. If the run length of ABPs differs in the two regions, the pressure exerted the ABPs on the walls is also different. The difference in the particle phase pressures at the walls, however, must be balanced by a difference in pressure in the suspending fluid for otherwise there would be a net force exerted on the container. Active motion is a force-free
D
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R1, U
1D
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R2, U
2Region 1 Region 2
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0
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L
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2Figure 3.2: A schematic of a suspension of ABPs with an abrupt change in activity confined between two parallel planar walls (see Fig. 2.7 for detailed description of the system). The whole active suspension enclosed by the red dashed box is taken as a control volume. Since ABPs undergo a force-free motion, the net pressure on the left and right (or top and bottom) sides of the control volume must be identical to satisfy a macroscopic mechanical force balance.
motion: particles push off the suspending fluid and their motion is balanced by the fluid drag. A container of active matter cannot exert any net force on its boundary.
This is clear for so-called βwetβ active matter β particles immersed in a fluid β but it also applies to βdryβ active matter such as crawling particles who push off a substrate; the combination of particles and substrate is force-free.
The force-free condition requires the total pressure in the suspension to be constant (when there is no flow). The total pressure π is the sum of the local osmotic pressure Ξ π π π π = π ππ΅π exerted by particles and the fluid pressure ππ. Since π = ππ +π ππ΅π = const., the fluid pressure distribution is the opposite that of the number density. From the number density balance (1.4), the gradient of the fluid pressure is directly related to the polar order and the flux of the active particles:
βππ =βπ ππ+πππ. (3.1)
Equation (3.1) is a momentum balance on the fluid. The right-hand side is the net hydrodynamic force exerted by active particles on the fluid [4]. The total hydrodynamic force on an individual swimmer πβ π¦ ππ ππΌ = βπ(πΌπΌ β ππ) + π πππΌ
consists of the propulsive swim force ππ π€π ππΌ = π πππΌ and the fluid drag πππ πππΌ =
βπ(πΌπΌβππ). Here,πΌis the index of each swimmer. Averaging over a continuum