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Dissipative Particle Dynamics Simulation on Bonding Reaction Between Surface Modified Nanoparticles 被引量:1
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作者 TANG Wei CHEN Peng 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2019年第1期91-97,共7页
A simulation study was carried out by using dissipative particle dynamics(DPD) method to explore the effects of properties of coating chains, such as length, density, rigidity of polymer chains, as well as the distanc... A simulation study was carried out by using dissipative particle dynamics(DPD) method to explore the effects of properties of coating chains, such as length, density, rigidity of polymer chains, as well as the distance between nanoparticles on bonding reaction of coating chains grafted onto nanoparticles. The results show that bonding ratios of coated chains strongly depend on the length and density of coating chains. For nanoparticles with different coating densities, the optimum chain length for bonding reaction are varied. The rigidity of coating chains exhibits vigorous effects on bonding reaction that highly depends on chain lengths. DPD simulation can be used to study the bonding reaction between coated nanoparticles, which may help experimental synthesis of nanocomposites with excellent properties. 展开更多
关键词 dissipative particle dynamics(dpd) BONDING REACTION surface modified NANOparticleS coating CHAINS
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Dissipative particle dynamics simulation of flow through periodic arrays of circular micropillar 被引量:1
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作者 Luwen ZHOU Yuqian ZHANG +1 位作者 Xiaolong DENG Moubin LIU 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2016年第11期1431-1440,共10页
Flow through arrays of micropillar embedded inside microfluidic chip systems is important for various microfluidic devices. It is critical to accurately predict the mass flow rate through pillar arrays based on the pi... Flow through arrays of micropillar embedded inside microfluidic chip systems is important for various microfluidic devices. It is critical to accurately predict the mass flow rate through pillar arrays based on the pillar design. This work presents a dissipative particle dynamics (DPD) model to simulate a problem of flow across periodic arrays of circular micropillar and investigates the permeability of two types of micropillar arrays. The flow fields including horizontal and vertical velocity fields, the number density field, and the streamline of the flow are analyzed. The predicted solid volumes by the presented DPD simulation of both types of arrays are quite close to the actual counterparts. These quantitative agreements show usefulness and effectiveness of the DPD model in simulating arrays of micropillar. By comparing two types of micropillar arrangement patterns, we find that the arrangement pattern of micropillar does not have significant influence on the permeability of the array. 展开更多
关键词 array of micropillar PERMEABILITY dissipative particle dynamics (dpd
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A note on hydrodynamics from dissipative particle dynamics
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作者 X. BIAN Z. LI N.A. ADAMS 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2018年第1期63-82,共20页
We calculate current correlation functions (CCFs) of dissipative particle dy- namics (DPD) and compare them with results of molecular dynamics (MD) and solutions of linearized hydrodynamic equations. In particul... We calculate current correlation functions (CCFs) of dissipative particle dy- namics (DPD) and compare them with results of molecular dynamics (MD) and solutions of linearized hydrodynamic equations. In particular, we consider three versions of DPD, the empirical/classical DPD, coarse-grained (CG) DPD with radial-direction interactions only and full (radial, transversal, and rotational) interactions between particles. To fa- cilitate quantitative discussions, we consider specifically a star-polymer melt system at a moderate density. For bonded molecules, it is straightforward to define the CG variables and to further derive CG force fields for DPD within the framework of the Mori-Zwanzig formalism. For both transversal and longitudinal current correlation functions (TCCFs and LCCFs), we observe that results of MD, DPD, and hydrodynamic solutions agree with each other at the continuum limit. Below the continuum limit to certain length scales, results of MD deviate significantly from hydrodynamic solutions, whereas results of both empirical and CG DPD resemble those of MD. This indicates that the DPD method with Markovian force laws possibly has a larger applicability than the continuum description of a Newtonian fluid. This is worth being explored further to represent gen- eralized hydrodynamics. 展开更多
关键词 dissipative particle dynamics (dpd fluctuating hydrodynamics molec-ular dynamics (MD) COARSE-GRAINING Mori-Zwanzig projection
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Discussions on the correspondence of dissipative particle dynamics and Langevin dynamics at small scales
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作者 D. AZARNYKH S. LITVINOV +1 位作者 X. BIAN N.A. ADAMS 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2018年第1期31-46,共16页
We investigate the behavior of dissipative particle dynamics (DPD) within different scaling regimes by numerical simulations. The paper extends earlier analytical findings of Ripoll, M., Ernst, M. H., and Espafiol, ... We investigate the behavior of dissipative particle dynamics (DPD) within different scaling regimes by numerical simulations. The paper extends earlier analytical findings of Ripoll, M., Ernst, M. H., and Espafiol, P. (Large scale and mesoscopic hy- drodynamics for dissipative particle dynamics. Journal of Chemical Physics, 115(15), 7271-7281 (2001)) by evaluation of numerical data for the particle and collective scaling regimes and the four different subregimes. DPD simulations are performed for a range of dynamic overlapping parameters. Based on analyses of the current auto-correlation functions (CACFs), we demonstrate that within the particle regime at scales smaller than its force cut-off radius, DPD follows Langevin dynamics. For the collective regime, we show that the small-scale behavior of DPD differs from Langevin dynamics. For the wavenumber-dependent effective shear viscosity, universal scaling regimes are observed in the microscopic and mesoscopic wavenumber ranges over the considered range of dynamic overlapping parameters. 展开更多
关键词 dissipative particle dynamics (dpd mesoscopic dynamics fluctuating hydrodynamics
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Polymer translocation through nanopore under external electric field:dissipative particle dynamics study
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作者 Jinglin MAO Yi YAO +1 位作者 Zhewei ZHOU Guohui HU 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2015年第12期1581-1592,共12页
The DNA sequencing technology has achieved a leapfrog development in recent years. As a new generation of the DNA sequencing technology, nanopore sequenc- ing has shown a broad application prospect and attracted vast ... The DNA sequencing technology has achieved a leapfrog development in recent years. As a new generation of the DNA sequencing technology, nanopore sequenc- ing has shown a broad application prospect and attracted vast research interests since it was proposed. In the present study, the dynamics of the electric-driven translocation of a homopolymer through a nanopore is investigated by the dissipative particle dynam- ics (DPD), in which the homopolymer is modeled as a worm-like chain (WLC). The DPD simulations show that the polymer chain undergoes conformation changes during the translocation process. The different structures of the polymer in the translocation process, i.e., single-file, double folded, and partially folded, and the induced current block- ades are analyzed. It is found that the current blockades have different magnitudes due to the polymer molecules traversing the pore with different folding conformations. The nanoscale vortices caused by the concentration polarization layers (CPLs) in the vicinity of the sheet are also studied. The results indicate that the translocation of the polymer has the effect of eliminating the vortices in the polyelectrolyte solution. These findings are expected to provide the theoretical guide for improving the nanopore sequencing tech- nique. 展开更多
关键词 nanopore sequencing technology electric-driven translocation dissipative particle dynamics (dpd
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A new model for dissipative particle dynamics boundary condition of walls with different wettabilities
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作者 Yuyi WANG Jiangwei SHE Zhewei ZHOU 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2021年第4期467-484,共18页
The implementation of solid-fluid boundary condition has been a major challenge for dissipative particle dynamics(DPD)method.Current implementations of boundary conditions usually try to approach a uniform density dis... The implementation of solid-fluid boundary condition has been a major challenge for dissipative particle dynamics(DPD)method.Current implementations of boundary conditions usually try to approach a uniform density distribution and a velocity profile close to analytical solution.The density oscillations and slip velocity are intentionally eliminated,and different wall properties disappear in the same analytical solution.This paper develops a new wall model that combines image and frozen particles and a new strategy to emphasize different wall properties especially wettabilities.The strategy first studies the realistic wall-fluid system by molecular dynamics(MD)simulation depending on physical parameters.Then,a DPD simulation is used to match the density and velocity profiles with the new wall model.The obtained DPD parameters can simulate the systems with the same wall and fluid materials.With this method,a simulation of the Poiseuille flow of liquid argon with copper walls is presented.Other walls with super-hydrophilic,hydrophilic,and hydrophobic wettabilities are also simulated.The limitations of the analytical solution and the effect of the wall-fluid interaction are discussed.The results show that the method suggested in this paper can simulate the mesoscale behavior of the microchannel flow related to realistic systems. 展开更多
关键词 dissipative particle dynamics(dpd) molecular dynamics(MD) wall-fluid interaction image particle WETTABILITY
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A flexible multiscale algorithm based on an improved smoothed particle hydrodynamics method for complex viscoelastic flows
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作者 Jinlian REN Peirong LU +2 位作者 Tao JIANG Jianfeng LIU Weigang LU 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2024年第8期1387-1402,共16页
Viscoelastic flows play an important role in numerous engineering fields,and the multiscale algorithms for simulating viscoelastic flows have received significant attention in order to deepen our understanding of the ... Viscoelastic flows play an important role in numerous engineering fields,and the multiscale algorithms for simulating viscoelastic flows have received significant attention in order to deepen our understanding of the nonlinear dynamic behaviors of viscoelastic fluids.However,traditional grid-based multiscale methods are confined to simple viscoelastic flows with short relaxation time,and there is a lack of uniform multiscale scheme available for coupling different solvers in the simulations of viscoelastic fluids.In this paper,a universal multiscale method coupling an improved smoothed particle hydrodynamics(SPH)and multiscale universal interface(MUI)library is presented for viscoelastic flows.The proposed multiscale method builds on an improved SPH method and leverages the MUI library to facilitate the exchange of information among different solvers in the overlapping domain.We test the capability and flexibility of the presented multiscale method to deal with complex viscoelastic flows by solving different multiscale problems of viscoelastic flows.In the first example,the simulation of a viscoelastic Poiseuille flow is carried out by two coupled improved SPH methods with different spatial resolutions.The effects of exchanging different physical quantities on the numerical results in both the upper and lower domains are also investigated as well as the absolute errors in the overlapping domain.In the second example,the complex Wannier flow with different Weissenberg numbers is further simulated by two improved SPH methods and coupling the improved SPH method and the dissipative particle dynamics(DPD)method.The numerical results show that the physical quantities for viscoelastic flows obtained by the presented multiscale method are in consistence with those obtained by a single solver in the overlapping domain.Moreover,transferring different physical quantities has an important effect on the numerical results. 展开更多
关键词 multiscale method improved smoothed particle hydrodynamics(SPH) dissipative particle dynamics(dpd) multiscale universal interface(MUI) complex viscoelastic flow
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Dissipative particle dynamics thermostat: a novel thermostat for molecular dynamics simulation of liquid crystals with Gay–Berne potential 被引量:3
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作者 Yuting Ouyang Liang Hao +1 位作者 Yanping Ma Hongxia Guo 《Science China Chemistry》 SCIE EI CAS CSCD 2015年第4期694-707,共14页
The Gay-Berne (GB) model has been proved to be highly successful in the simulation of liquid crystal phases via both molec- ular dynamics (MD) and nonequilibrium molecular dynamics (NEMD). However, the conventio... The Gay-Berne (GB) model has been proved to be highly successful in the simulation of liquid crystal phases via both molec- ular dynamics (MD) and nonequilibrium molecular dynamics (NEMD). However, the conventional thermostats used in the simulations of GB systems, such as Nose-Hoover and Langevin thermostats, have serious shortcomings especially in NEMD simulations. Recently, dissipative particle dynamics (DPD) has established itself as a useful thermostat for soft matter simulations, whereas the application of DPD thermostat in (NE)MD simulations is limited to the spherically isotropic potential models, such as the Lennard-Jones model. Considering the virtues of the DPD thermostat, that is, local, momentum conserved, and Galilean invariant, we extend the DPD thermostat to the non-spherical GB model. It is interesting to find that the translational DPD and rotational DPD thermostats can be used in the GB system independently and both can achieve the thermostatting effects. Also, we compared the performance of the DPD thermostat with other commonly used thermostats in NEMD simulations by investigating the streaming velocity profiles and the dynamics of phase separation in a typical but simple binary GB mixture under shear field. It is revealed that the known virtues of DPD thermostats, such as Galilean invariant, shear velocity profile-unbiased, and unscreened hydrodynamic interactions, are still intact when applying to GB systems. Finally, the appro- priate parameters for the DPD thermostat in the GB system are identified for future investigations. 展开更多
关键词 molecular dynamics simulation liquid crystal THERMOSTAT dissipative particle dynamics Gay-Berne potential
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Numerical simulation of pore-scale flow in chemical flooding process 被引量:3
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作者 Xiaobo Li,~(1,a) Shuhong Wu,~1 Jie Song,~1 Hua Li,~1 and Shuping Wang~2 1.Research Institute of Petroleum Exploration & Development of Petrochina,Beijing 100083,China 2)Petroleum Exploration & Production Research Institute of Sinopec,Beijing 100083,China 《Theoretical & Applied Mechanics Letters》 CAS 2011年第2期68-72,共5页
Chemical flooding is one of the effective technologies to increase oil recovery of petroleum reservoirs after water flooding.Above the scale of representative elementary volume(REV), phenomenological modeling and nume... Chemical flooding is one of the effective technologies to increase oil recovery of petroleum reservoirs after water flooding.Above the scale of representative elementary volume(REV), phenomenological modeling and numerical simulations of chemical flooding have been reported in literatures,but the studies alike are rarely conducted at the pore-scale,at which the effects of physicochemical hydrodynamics are hardly resolved either by experimental observations or by traditional continuum-based simulations.In this paper,dissipative particle dynamics(DPD),one of mesoscopic fluid particle methods,is introduced to simulate the pore-scale flow in chemical flooding processes.The theoretical background,mathematical formulation and numerical approach of DPD are presented.The plane Poiseuille flow is used to illustrate the accuracy of the DPD simulation,and then the processes of polymer flooding through an oil-wet throat and a water-wet throat are studies, respectively.The selected parameters of those simulations are given in details.These preliminary results show the potential of this novel method for modeling the physicochemical hydrodynamics at the pore scale in the area of chemical enhanced oil recovery. 展开更多
关键词 chemical flooding pore-scale flow dissipative particle dynamics mesoscopic simulation enhanced oil recovery
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MesoDyn Simulation Study on Phase Diagram of Aerosol OT/isooctane/water System 被引量:1
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作者 Shi Ling YUAN Gui Ying XU Zheng Ting CAI 《Chinese Chemical Letters》 SCIE CAS CSCD 2002年第10期1025-1028,共4页
A simple model, i.e. sodium di(2-ethylhexyl) sulfosuccinate (AOT) represented by one-head and two-tail beads tied together by a harmonic spring and water or isooctane by one bead, was put forward via Dissipative Parti... A simple model, i.e. sodium di(2-ethylhexyl) sulfosuccinate (AOT) represented by one-head and two-tail beads tied together by a harmonic spring and water or isooctane by one bead, was put forward via Dissipative Particles Dynamics (DPD) simulation method. Using the changes of interfacial tension between water and oil phase, a ternary phase diagram of AOT/water/isooctane system was drawn. From the simulation, one conclusion is shown that DPD simulation can be considered as an adjunct to experiments. 展开更多
关键词 dissipative particles dynamics interfacial tension phase diagram mesodyn simulation.
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熔体静电纺丝纤维下落过程的DPD探索模拟 被引量:8
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作者 王欣 刘勇 +2 位作者 阎华 关昌峰 杨卫民 《化工学报》 EI CAS CSCD 北大核心 2012年第1期320-324,共5页
静电纺丝是目前唯一能够直接、连续制备聚合物纳米纤维的方法,为了深入了解熔体静电纺丝纤维下落过程中的变化情况,探索用耗散粒子动力学介观模拟方法创建了静电纺丝模拟体系,模拟出聚合物黏度对不同阶段纤维下落速度的影响,发现纤维下... 静电纺丝是目前唯一能够直接、连续制备聚合物纳米纤维的方法,为了深入了解熔体静电纺丝纤维下落过程中的变化情况,探索用耗散粒子动力学介观模拟方法创建了静电纺丝模拟体系,模拟出聚合物黏度对不同阶段纤维下落速度的影响,发现纤维下落速度增加到一个最大值时,又逐渐变小;还模拟了聚合物不同链长时纺丝纤维的下落形貌,发现随着链长增加,纤维下落速度逐渐减慢;最后研究了弹簧系数对下落过程中聚合物均方末端距的影响,均方末端距增加到一个最大值时,又逐渐变小。从介观模拟的角度对熔体静电纺丝纤维下落过程进行了模拟探索,对这一物理现象中的科学问题得到了更深层次的理解。 展开更多
关键词 熔体静电纺丝 介观模拟 耗散粒子动力学
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纳米颗粒形状、尺寸、含量及颗粒级配对炸药悬浮液粘度影响的DPD模拟 被引量:6
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作者 周阳 李奕学 +1 位作者 钱文 何碧 《含能材料》 EI CAS CSCD 北大核心 2018年第1期66-74,共9页
采用耗散粒子动力学(DPD)模拟技术研究了纳米颗粒形状、尺寸、含量以及颗粒级配等因素对悬浮液体系粘度的影响。模拟结果显示,在纳米颗粒低含量情况下,纳米颗粒形状的影响基本可以忽略。随着纳米颗粒含量增加,悬浮液粘度也会随之上升;... 采用耗散粒子动力学(DPD)模拟技术研究了纳米颗粒形状、尺寸、含量以及颗粒级配等因素对悬浮液体系粘度的影响。模拟结果显示,在纳米颗粒低含量情况下,纳米颗粒形状的影响基本可以忽略。随着纳米颗粒含量增加,悬浮液粘度也会随之上升;对于相同含量的纳米颗粒而言,尺寸越小,悬浮液粘度越大;添加纳米颗粒的行为不会改变基液粘度与温度之间的依赖关系;含量相同情况下,两种不同尺寸的纳米颗粒进行颗粒级配可以有效调整体系粘度。通过引入纳米颗粒溶剂化效应修正了传统的爱因斯坦粘度公式,将颗粒尺寸与含量的影响归于一个模型之中。该模型的修正使爱因斯坦粘度公式可以有效预测从纳米尺度到微米尺度的悬浮液粘度。 展开更多
关键词 炸药悬浮液 纳米颗粒 粘度 耗散粒子动力学(dpd)
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DPD方法在软物质模拟领域的研究及应用进展 被引量:7
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作者 沙华 孙玲 刘东雷 《材料导报》 EI CAS CSCD 北大核心 2014年第5期117-121,共5页
耗散粒子动力学(Dissipative particle dynamics,DPD)是一种介观尺度的模拟方法,作为联系宏、微观模拟的纽带,在研究软物质流动及形态结构的工作中起到很大作用。在诸如生物大分子、聚合物流体等软物质领域,DPD方法凭借其时间及空间尺... 耗散粒子动力学(Dissipative particle dynamics,DPD)是一种介观尺度的模拟方法,作为联系宏、微观模拟的纽带,在研究软物质流动及形态结构的工作中起到很大作用。在诸如生物大分子、聚合物流体等软物质领域,DPD方法凭借其时间及空间尺度的优越性,越来越受到研究者的青睐。首先归纳了DPD方法的粗粒化过程、讨论其理论模型及数值算法等基本理论,继而详细阐述了DPD方法在软物质领域的研究现状、研究热点及发展趋势,并展望了其应用前景。 展开更多
关键词 耗散粒子动力学 介观模拟 软物质
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星形共聚高分子微相分离的DPD模拟 被引量:3
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作者 徐毅 冯剑 +1 位作者 刘洪来 胡英 《华东理工大学学报(自然科学版)》 EI CAS CSCD 北大核心 2006年第2期133-139,共7页
用耗散粒子动力学(DPD)模拟方法研究了两种不同类型四臂星形两嵌段共聚物(A)4(B)4和(AB)4的微相分离,得到了体心立方球状、六方圆柱、层状、多孔层状和双连续螺旋状等几种稳定的介观结构以及一些过渡态结构。结果表明:其微相分离行为在... 用耗散粒子动力学(DPD)模拟方法研究了两种不同类型四臂星形两嵌段共聚物(A)4(B)4和(AB)4的微相分离,得到了体心立方球状、六方圆柱、层状、多孔层状和双连续螺旋状等几种稳定的介观结构以及一些过渡态结构。结果表明:其微相分离行为在总体上与线性和环状两嵌段共聚高分子相类似,而(A)4(B)4比(AB)4更容易发生相分离。介观层次上的计算机模拟可以作为对理论研究的一种补充,从而能够提供更为详细的信息。 展开更多
关键词 耗散粒子动力学 星形两嵌段共聚物 微相分离 三维介观结构 计算机模拟
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Everything you always wanted to know about SDPD~★(~★but were afraid to ask) 被引量:2
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作者 M. ELLERO P. ESPANOL 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2018年第1期103-124,共22页
An overview of the smoothed dissipative particle dynamics (SDPD) method is presented in a format that tries to quickly answer questions that often arise among users and newcomers. It is hoped that the status of SDPD... An overview of the smoothed dissipative particle dynamics (SDPD) method is presented in a format that tries to quickly answer questions that often arise among users and newcomers. It is hoped that the status of SDPD is clarified as a mesoscopic particle model and its potentials and limitations are highlighted, as compared with other methods. 展开更多
关键词 mesoscopic particle method dissipative particle dynamics (dpd smoothedparticle hydrodynamics (SPH) complex fluid
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Molecular Dynamics Simulation of Antipolyelectrolyte Effect and Solubility of Polyzwitterions
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作者 YANG Shengchun ZHU Youliang +1 位作者 QIAN Hujun LU Zhongyuan 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2017年第2期261-267,共7页
In this work, by using coarse-grained molecular dynamics simulations, we found that poly(2-metha-cryloyloxyethyl phosphorylcholine)(PMPC) showed a strong solubility and a so-called antipolyelectrolyte effect(APE... In this work, by using coarse-grained molecular dynamics simulations, we found that poly(2-metha-cryloyloxyethyl phosphorylcholine)(PMPC) showed a strong solubility and a so-called antipolyelectrolyte effect(APE)in water. In contrast, obvious aggregations but no APE were found in n-butyl-substituted choline phosphatepolymers(PMBP) solutions. The underlying mechanisms for different solution behaviors of PMPC and PMBP wereinvestigated in detail. Our results indicate that the presence of butyl groups in PMBP enhances both the electrostaticinteractions and the hydrophobicity of PMBP molecules in the system. Both factors were found to contribute to theformations of aggregates in the PMBP system. Further researches revealed that hydrophobicity arising from the butylgroup plays a more important role than electrostatic interactions in inducing the PMBP aggregation. In addition, thestrong hydrophobicity in PMBP was found to be responsible for the absence of APE. These results are expected tocontribute to a better understanding and a better design of the solution properties of polyzwitterions. 展开更多
关键词 Polyzwitterion Antipolyelectrolyte SOLUBILITY dissipative particle dynamics(dpd)
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不同拓扑结构嵌段聚合物胶束载药性能的DPD模拟 被引量:1
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作者 程应朝 周浩铿 +5 位作者 胡伟灿 刘绮颖 李志伟 李顺华 郝向英 吴文胜 《广州化工》 CAS 2017年第20期33-37,共5页
通过使用耗散粒子动力学(DPD)模拟方法,对不同拓扑结构聚合物自组装胶束包载阿霉素(DOX)的载药性能进行了研究。模拟了五种相同嵌段种类不同拓扑结构的聚合物(PCL_(22)-PDEA_(25)-b-PPEGMA_5)n(n=1,3,4,5,6)自组装载药胶束体系,模拟过程... 通过使用耗散粒子动力学(DPD)模拟方法,对不同拓扑结构聚合物自组装胶束包载阿霉素(DOX)的载药性能进行了研究。模拟了五种相同嵌段种类不同拓扑结构的聚合物(PCL_(22)-PDEA_(25)-b-PPEGMA_5)n(n=1,3,4,5,6)自组装载药胶束体系,模拟过程中,不同拓扑结构聚合物都自组装为PCL(核)-PDEA(pH响应)-PEGMA(壳)三层结构的胶束。结果表明,随着聚合物臂数目的增加,具有偶数臂结构的聚合物胶束载药量显著减少,而具有奇数臂结构的聚合物胶束载药量无明显变化;且适当增加六均臂星形聚合物胶束的亲水嵌段比例能够明显提高胶束的稳定性和药物的包载量。 展开更多
关键词 不同拓扑结构 嵌段聚合物胶束 载药性能 耗散粒子动力学模拟
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复杂多相流体的介观模拟:耗散粒子动力学方法及应用 被引量:1
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作者 潘定一 胡国辉 +1 位作者 陈硕 PHAN-THIEN Nhan 《力学进展》 EI CSCD 北大核心 2024年第1期173-201,共29页
在悬浮液、乳液和泡沫等复杂多相流体中,离散分布着大量的纳米至微米尺度的颗粒、液滴和气泡等,在流动作用下这些离散相物质呈现出复杂的个体或群体运动行为,进而显著影响这些复杂多相流体的宏观流变和流动行为.针对这类流体,开展介观... 在悬浮液、乳液和泡沫等复杂多相流体中,离散分布着大量的纳米至微米尺度的颗粒、液滴和气泡等,在流动作用下这些离散相物质呈现出复杂的个体或群体运动行为,进而显著影响这些复杂多相流体的宏观流变和流动行为.针对这类流体,开展介观尺度数值模拟成为一种有效且相对经济的研究手段.其中,耗散粒子动力学(dissipative particle dynamics,DPD)方法是一种具有代表性的介观尺度数值模拟方法,由于其粒子方法的特质,DPD方法适合用于上述复杂多相流体内部结构的数值建模和数值模拟研究.本文对近年来DPD方法在颗粒悬浮液、乳液和气泡等复杂多相流体模拟方面研究进展进行了系统的介绍,深入探讨了DPD方法在复杂多相流体介观模拟方面的针对性改进以及当前存在的不足,并对DPD方法的研究和应用进行了总结和展望. 展开更多
关键词 复杂多相流体 耗散粒子动力学 介观尺度模拟 悬浮液 乳液
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基于耗散粒子动力学模拟辅助的纳米结构脂质载体优化制备
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作者 赵雅平 解新安 +1 位作者 李雁 李璐 《食品与发酵工业》 CAS CSCD 北大核心 2024年第3期157-168,共12页
基于分子模拟能够探究纳米结构脂质载体(nanostructure lipid carriers,NLC)各物质间的结合能、溶解度参数等,预测混合物的相容性,从而用于指导实验前原料种类以及用量选择。该文以姜黄素(curcumin,Cur)为模型营养物,以固体脂质(单硬脂... 基于分子模拟能够探究纳米结构脂质载体(nanostructure lipid carriers,NLC)各物质间的结合能、溶解度参数等,预测混合物的相容性,从而用于指导实验前原料种类以及用量选择。该文以姜黄素(curcumin,Cur)为模型营养物,以固体脂质(单硬脂酸甘油酯)和液体脂质(中链甘油三酯、葵花籽油、甜橙油)及表面活性剂(泊洛沙姆188、卵磷脂、吐温-80)作为筛选对象,采用耗散粒子动力学(dissipative particle dynamics,DPD)方法进行模拟筛选,再通过正交试验制备NLC以对模拟结果进行验证,最后对NLC的粒径和微观形态等进行表征。模拟与实验结果均表明,单硬脂酸甘油酯-中链甘油三酯(medium chain triglycerides,MCT)-卵磷脂能形成较好的载体体系,固液脂质比为1∶3(质量比),卵磷脂含量为5%(质量分数),姜黄素含量占总脂质的3%(质量分数)时形成的球壳结构最好。优化后制备的姜黄素NLC平均粒径为(233.8±2.4)nm,电位为(-38.2±0.6)mV,包封率为85.06%,微观形态均匀分散、没有明显聚集现象。 展开更多
关键词 纳米结构脂质载体 耗散粒子动力学 计算机模拟 姜黄素 混合原料设计
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周期纳米颗粒阵列中聚合物链扩散行为的耗散粒子动力学模拟
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作者 胡江林 陆钰 胡国辉 《上海大学学报(自然科学版)》 CAS CSCD 北大核心 2024年第5期847-857,共11页
聚合物纳米复合材料(polymer nanocomposite,PNC)因其兼具纳米颗粒(nanoparticle,NP)和聚合物的性质而展现出较好的力学性能,目前在材料领域和软物质科学研究中广受关注.由于聚合物在多尺度动力学特征方面研究的困难性,故预测聚合物在... 聚合物纳米复合材料(polymer nanocomposite,PNC)因其兼具纳米颗粒(nanoparticle,NP)和聚合物的性质而展现出较好的力学性能,目前在材料领域和软物质科学研究中广受关注.由于聚合物在多尺度动力学特征方面研究的困难性,故预测聚合物在聚合物纳米复合材料中的扩散行为是一个亟待解决的问题.采用耗散粒子动力学(dissipative particle dynamics,DPD)方法模拟了不同链长的聚合物在聚合物纳米复合材料中的扩散过程,并用一个关键的无量纲约束系数χ,即聚合物链首末端距离Lee与有效自由扩散长度Lf的比值,对聚合物链的扩散行为进行刻画.通过分析纳米颗粒的浓度、聚合物链的长度和聚合物纳米颗粒之间的相互作用对聚合物扩散的影响,提出了聚合物链的有效扩散率关于约束系数χ的标度率,并证实该标度关系可以准确预测低约束系数χ时的模拟结果.该工作对聚合物纳米复合材料的理论发展和应用研究有着一定的指导意义. 展开更多
关键词 聚合物纳米复合材料 耗散粒子动力学 有效扩散率
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