Mechanisms of Flow-Induced Polymer Translocation

Wang, Zhenhua; Wang, Ruishu; Lu, Yuyuan; An, Lijia; Shi, An‐Chang; Wang, Zhen‐Gang

doi:10.1021/acs.macromol.2c00288

Cited by 9 publications

(11 citation statements)

References 70 publications

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“…In the last period, more precisely in the year 2022, flow-induced translocation of linear and ring polymers has been studied using a combination between multiparticle collision dynamics and molecular dynamics concepts [ 31 ], but also Langevin dynamics (LD) simulations [ 32 ].…”

Section: Results Discussionmentioning

confidence: 99%

Time Estimation of Polymer Translocation through Nano-Membrane

Paun

Pãun

2022

Polymers

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In this paper, the charged polymer escapement phenomenon, via a little hole of nano-metric dimensions arranged in a constitutive biological membrane, is studied. We will present the case of the transport process of an ideal polymer in a 3-dimensional extended region separated by a fine boundary named membrane in a free energy barrier attendance. Additionally, the general translocation time formula, respectively, the transition time from the cis area to the trans area, is presented. The model for estimation of the likelihood, designated by P(x, t), as a macromolecular chain of lengthiness equal to x, to be able to pass by the nanopore in escape period t, was optimized. The longest-lasting likely escape time found with this model is indicated to be tp = 330 μs. Thus, the results obtained with the described formula are in good agreement with those announced in the specialized literature.

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Section: Results Discussionmentioning

confidence: 99%

Time Estimation of Polymer Translocation through Nano-Membrane

Paun

Pãun

2022

Polymers

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“…Rather, relaxation dynamics, self-assembly, transport of complex solutes, or other multiscale phenomena are the subjects of physical interest. Passive versions of the MPCD algorithm have been widely used to simulate suspensions within a background fluid, including polymers (39,66,67), polyelectrolytes (68), catalytic surfaces (69), colloids (49,55,70), and swimmers (71)(72)(73). AN-MPCD opens the door to simulating such complex particles embedded within a spontaneously flowing active medium.…”

Section: Discussionmentioning

confidence: 99%

Mesoscopic simulations of active nematics

Kozhukhov

Shendruk

2022

Sci. Adv.

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Coarse-grained, mesoscale simulations are invaluable for studying soft condensed matter because of their ability to model systems in which a background solvent plays a substantial role but is not the primary interest. Such methods generally model passive solvents; however, far-from-equilibrium systems may also be composed of complex solutes suspended in an active fluid. Yet, few coarse-grained simulation methods exist to model an active medium. We introduce an algorithm to simulate active nematics, which builds on multiparticle collision dynamics (MPCD) for passive fluctuating nematohydrodynamics by introducing dipolar activity in the local collision operator. Active nematic MPCD (AN-MPCD) simulations not only exhibit the key characteristics of active nematic turbulence but, as a particle-based algorithm, also reproduce crucial attributes of active particle models. Thus, mesoscopic AN-MPCD is an approach that bridges microscopic and continuum descriptions, allowing simulations of composite active-passive systems.

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“…The relaxation time of the polymers in free space with N = 50 and N = 200 is 3013τ and 34 840τ, respectively. 42 All data are collected after a sufficiently long relaxation time of at least 4 × 10 6 τ. The channel length (L x,box ) is set as about 2 times longer than the equilibrium length of the confined chain in the channel direction (X).…”

Section: ■ Model and Methodsmentioning

confidence: 99%

“…To understand the critical flux in flow-induced polymer translocation, Wu et al − assumed that the friction of the confined blobs is proportional to the number of monomers inside the blob, and the blob behaves as the free draining Rouse model at the blob scale . Recently, we found that the relationship between the critical flux and channel size follows two scaling relations for both linear and ring chains, suggesting that the confined blob exhibits a crossover from Zimm to Rouse dynamics as the channel size decreases . Therefore, it is desirable to investigate the transition from Zimm to Rouse dynamics, thus to clarify the basic assumptions of the blob theory, and to develop a general theoretical description of the polymer dynamics under confinement.…”

Section: Introductionmentioning

confidence: 98%

“…39 Recently, we found that the relationship between the critical flux and channel size follows two scaling relations for both linear and ring chains, suggesting that the confined blob exhibits a crossover from Zimm to Rouse dynamics as the channel size decreases. 42 Therefore, it is desirable to investigate the transition from Zimm to Rouse dynamics, thus to clarify the basic assumptions of the blob theory, and to develop a general theoretical description of the polymer dynamics under confinement.…”

Section: ■ Introductionmentioning

confidence: 99%

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Behaviors of a Polymer Chain in Channels: From Zimm to Rouse Dynamics

Wang

Shi

et al. 2023

Macromolecules

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The effects of confinement and hydrodynamic interactions on single-chain diffusion behaviors are studied by using a combination of molecular dynamics and multiparticle collision dynamics simulations. For polymers in free space, the simulation results showed that the diffusion coefficient D ∞ for long chains scales with the chain length N as D ∞ ∼ N –ν (ν = 0.588), consistent with the Zimm dynamics, but it deviates from the Zimm dynamics for short chains. For polymers confined in channels with width H, the diffusion coefficient is found to follow two different scaling relations. The observed behaviors could be understood by introducing a microscopic hydrodynamic length ξh, below which the overall effect of hydrodynamic interactions becomes less important. For a confined chain, the diffusion behavior exhibits a crossover from Zimm (nondraining) to Rouse (free draining) dynamics as the channel size H decreases. When H is larger than ξh, the confinement experienced by the polymer chain is weak and the diffusion coefficient scales as D ∼ H 0.7, in accordance with the prediction of blob theory; when H is smaller than ξh, D becomes independent of H, implying a free draining condition. A general analytical expression of D is derived by extending the partially permeable sphere model to the blob scale, which gives a quantitative description of the transition from Zimm to Rouse dynamics as H decreases.

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Mechanisms of Flow-Induced Polymer Translocation

Cited by 9 publications

References 70 publications

Time Estimation of Polymer Translocation through Nano-Membrane

Time Estimation of Polymer Translocation through Nano-Membrane

Mesoscopic simulations of active nematics

Behaviors of a Polymer Chain in Channels: From Zimm to Rouse Dynamics

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