Dissipative particle dynamics (DPD) simulation is used to study the effect of pH on the morphological transition in micelles assembled from dirhamnolipids (diRLs), and analyze the pH-driven mechanism and influence factors of micellar surface patterns. At pH 7.4, such as patchy spherical micelles, rod-like micelles with helical surface patterns and a lamellar phase with anisotropic surface patterns. The change in a surface pattern results from the diverse molecular arrangement in the course of assembly due to the deprotonation of carboxyl groups. Further studies show that influence factors, such as molecular structure, solvent selectivity and intramolecular interaction, are closely associated with the changes in surface patterns and topological structures. In detail, decreasing the critical packing parameter of rhamnolipids, increasing the solution polarity and weakening the compatibility between rhamnose rings and alkyl chains are all beneficial to the formation of phase-separated surface patterns. Remarkably, a wider variety of surface patterns (randomly anisotropic surface patterns) can be further obtained with the different factors mentioned above. This work is expected to extend the applications of diRLs to advanced functional materials like drug delivery, optoelectronics and nanofiltration membranes.
Last. Qing Liang(ZJNU: Zhejiang Normal University)H-Index: 8
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The interactions between nanoparticles and lipid bilayers are critical in applications of nanoparticles in nanomedicine, cell imaging, toxicology, and elsewhere. Here, we investigate the interactions between nanoparticles coated with neutral and/or charged ligands and phase-separated lipid bilayers using coarse-grained molecular dynamics simulation. Both penetration and adsorption processes as well as the final distribution of the nanoparticles can be readily modulated by varying the ligand dens...
#1Jianchang Xu(China University of Petroleum)H-Index: 2
Abstract Dissipative particle dynamics (DPD) simulation has been used to study the effect of pH on the morphology transition of micelles assembled by monorhamnolipids (monoRLs). Results show that micellar structures and transition modes with increasing mass concentrations are multiform due to the changeable hydrophilicity of pH-responsive beads at different pH levels. Various chaotic multilayer aggregations of monoRLs are observed at low pH (pH 7.4). At medium pH region (4.0
Nanoscale membrane assemblies of sphingolipids, cholesterol, and certain proteins, also known as lipid rafts, play a crucial role in facilitating a broad range of important cell functions. Whereas on living cell membranes lipid rafts have been postulated to have nanoscopic dimensions and to be highly transient, the existence of a similar type of dynamic nanodomains in multicomponent lipid bilayers has been questioned. Here, we perform fluorescence correlation spectroscopy on planar plasmonic ant...
#1Jiaxiao Xue(ECUST: East China University of Science and Technology)H-Index: 2
#2Zhou Guan(ECUST: East China University of Science and Technology)H-Index: 5
Last. Xinquan Jiang(SJTU: Shanghai Jiao Tong University)H-Index: 2
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The cellular internalization of rod-like nanoparticles (NPs) is investigated in a combined experimental and simulation study. These rod-like nanoparticles with smooth, abacus-like (i.e., beads-on-wires), and helical surface patterns are prepared by the cooperative self-assembly of poly(γ-benzyl-l-glutamate)-block-poly(ethylene glycol) (PBLG-b-PEG) block copolymers and PBLG homopolymers. All three types of NPs can be internalized via endocytosis. Helical NPs exhibit the best endocytic efficacy, f...
A set of four structurally related glycolipids are described: two of them have one glucose unit connected to either stearic or oleic acid, and two other ones have a diglucose headgroup (sophorose) similarly connected to either stearic or oleic acid. The self-assembly properties of these compounds, poorly known, are important to know due to their use in various fields of application from cleaning to cosmetics to medical. At basic pH, they all form mainly small micellar aggregates. At acidic pH, t...
#1Zhiqiang Shen(UConn: University of Connecticut)H-Index: 11
#2David T. Loe(UConn: University of Connecticut)H-Index: 3
Last. Ying Li(UConn: University of Connecticut)H-Index: 26
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Herein a new multifunctional formulation, referred to as a core-polyethylene glycol-lipid shell (CPLS) nanoparticle, has been proposed and studied in silico via large scale coarse-grained molecular dynamics simulations. A PEGylated core with surface tethered polyethylene glycol (PEG) chains is used as the starting configuration, where the free ends of the PEG chains are covalently bonded with lipid molecules (lipid heads). A complete lipid bilayer is formed at the surface of the PEGylated partic...
Microbial glycolipids are a class of well-known compounds, but their self-assembly behavior is still not well understood. While the free carboxylic acid end group makes some of them interesting stimuli-responsive compounds, the sugar hydrophilic group and the nature of the fatty acid chain make the understanding of their self-assembly behavior in water not easy and highly unpredictable. Using cryo-transmission electron microscopy (cryo-TEM) and both pH-dependent in situ and ex situ small angle X...
Last. Aram Amassian(KAUST: King Abdullah University of Science and Technology)H-Index: 72
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Blending of small-molecule organic semiconductors (OSCs) with amorphous polymers is known to yield high performance organic thin film transistors (OTFTs). Vertical stratification of the OSC and polymer binder into well-defined layers is crucial in such systems and their vertical order determines whether the coating is compatible with a top and/or a bottom gate OTFT configuration. Here, we investigate the formation of blends prepared via spin-coating in conditions which yield bilayer and trilayer...
#1Pan Wang(China University of Petroleum)H-Index: 11
#2Yunyun Ma(China University of Petroleum)H-Index: 4
Last. Jun Zhang(China University of Petroleum)H-Index: 28
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The formation of vesicles has been a hot topic because of their many potential applications, ranging from cell membranes to drug delivery. However, determining essential information for further development, such as molecular arrangement and interaction, is still experimentally challenging. In this study, coarse-grained molecular dynamics simulation (CGMD) was carried out to study the formation of vesicles in a cationic cetyltrimethylammonium chloride (CTAC) and anionic sodium dodecyl sulfate (SD...
#1Haizhou Yu(KAUST: King Abdullah University of Science and Technology)H-Index: 7
#2Xiaoyan Qiu(KAUST: King Abdullah University of Science and Technology)H-Index: 6
Last. Klaus-Viktor Peinemann(KAUST: King Abdullah University of Science and Technology)H-Index: 55
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The self-assembly of block copolymers is an emerging strategy to produce isoporous ultrafiltration membranes. However, thus far, it has not been possible to bridge the gap from ultra- to nanofiltration and decrease the pore size of self-assembled block copolymer membranes to below 5 nm without post-treatment. It is now reported that the self-assembly of blends of two chemically interacting copolymers can lead to highly porous membranes with pore diameters as small as 1.5 nm. The membrane contain...
#1Si Zeng(SCUT: South China University of Technology)H-Index: 1
#2Li-Zhi Zhang(SCUT: South China University of Technology)H-Index: 55
Last. Jian Zhou(SCUT: South China University of Technology)H-Index: 140
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Abstract Composite porous membranes have been widely used in various applications. The modeling and manipulation of heat and mass through a composite membrane is challenging. Previous methods for simulating heat conductivity and mass diffusivity in membranes, either the micro-scale all atom molecular dynamics simulation (MDS), or macro-scale resistance-in-series models, cannot accurately reflect the mesoscale feature in the membrane structure. To solve this issue, here, a new approach, a mesosca...
#1Yun Hao Feng(Huada: Beijing University of Chemical Technology)H-Index: 4
#2Xiao Peng Zhang(Huada: Beijing University of Chemical Technology)H-Index: 7
Last. Xin Dong Guo(Huada: Beijing University of Chemical Technology)H-Index: 14
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The drug diffusion issue in microneedles is the focus of its medical application. It will not only affect the distribution of drugs in the needle body but will also have an impact on the drug release performance of the microneedle. The utilization of cross-linked polymer materials to obtain the drug diffusion control has been experimentally verified as a feasible method. However, the mechanism research on the molecular level is still incomplete. In this study, the dissipative particle dynamics (...
Last. Kenji Yasuoka(Keio: Keio University)H-Index: 40
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The tiny encryption algorithm (TEA) is widely used when performing dissipative particle dynamics (DPD) calculations in parallel, usually on distributed memory systems. In this research, we reduced the computational cost of the TEA hash function and investigated the influence of the quality of the random numbers generated on the results of DPD calculations. It has already been established that the randomness, or quality, of the random numbers depend on the number of processes from internal functi...
Last. Lijuan Zhang(SCUT: South China University of Technology)H-Index: 32
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Abstract Enhancing the performance of polymer micelles by purposeful regulation of their structures is a challenging topic that receives widespread attention. In this study, we systematically conduct a comparative study between cyclic grafted copolymers with rigid and flexible rings in the self-assembly behavior via dissipative particle dynamics (DPD) simulation. With a focus on the possible stacking ways of rigid rings, we propose the energy-driven packing mechanism of cyclic grafted copolymers...
#1Jing Zhang(SCUT: South China University of Technology)H-Index: 1
#2Jianchang Xu(SCUT: South China University of Technology)H-Index: 2
Last. Lijuan Zhang(SCUT: South China University of Technology)H-Index: 32
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Dissipative particle dynamics (DPD) simulations were used to study the self-assembly behavior of polymer brush with rod-coil backbones polycaprolactone-b-poly(2-(dimethylamino) ethyl methacrylate)-grafted cellulose nanocrystals (CNC-g-PCL-b-PDMAEMA) and to further examine the influences of polymer concentration, rod-block proportion and distribution of backbones and the grafting density of side chains on the resulting aggregate conformations. We proposed the “rod-coil competitive mechanism” for ...
#1Zhikun Wang(China University of Petroleum)H-Index: 8
#2Shuangqing Sun(China University of Petroleum)H-Index: 12
Last. Songqing Hu(China University of Petroleum)H-Index: 15
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Self-assembly of asymmetric block copolymers (BCPs) around active pore edges has emerged as an important strategy to produce smart membranes with tunable pathways for solute transport. However, thus far, it is still challenging to manipulate pore shape and functionality for directional transformation under external stimuli. Here, a versatile strategy by mesoscale simulations to design stimuli-responsive pores with various edge decorations in hybrid membranes is reported. Dopant BCPs are used as ...
#4Shiyuan Peng(SCUT: South China University of Technology)
#5Jing Zhang(SCUT: South China University of Technology)H-Index: 1
Multi-geometry nanostructures with high-order, complex, and controllable geometries have attracted extensive attention in the development of functional nanomaterials. A simple and versatile strategy is proposed to construct various anisotropic nanostructures through the directed self-assembly (DSA) of patchy microgels. A general criterion for interaction parameters is developed by the variance analysis method to achieve the formation of 1D nanorods by the single directional DSA process, and 2D o...
#2Peng Yi(Kunming University of Science and Technology)H-Index: 1
Last. Quan Chen(Kunming University of Science and Technology)H-Index: 1
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Star-shaped polymers have received significant attention and have been widely developed for prospective applications in drug delivery owing to their topological structure and unique physiochemical characteristics. The anticancer drug doxorubicin (DOX) was used as a model drug, and four/six-arm star-shaped block polymeric micelles were employed as the carriers. The dissipative particle dynamics (DPD) method was adopted to simulate the formation of micelles, the effects of the hydrophobic/hydrophi...
#2Paolo Tempesti(UniFI: University of Florence)H-Index: 9
Last. Piero Baglioni(UniFI: University of Florence)H-Index: 68
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The self-assembly of amphiphilic graft copolymers is generally reported for polymer melts or polymers deposited onto surfaces, while a small number of cases deal with binary mixtures with water. We report on the associative properties of poly(ethylene glycol)-graft-poly(vinyl acetate) (PEG-g-PVAc) comb-like copolymers in water, demonstrating the existence of a percolative behaviour when increasing the PEG-g-PVAc content. Rheology, light- and small-angle X-ray scattering experiments, together wit...
#1Jianchang Xu(SCUT: South China University of Technology)H-Index: 2
#2Jing Zhang(SCUT: South China University of Technology)H-Index: 1
Last. Wenjing Lin(GDUT: Guangdong University of Technology)H-Index: 14
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High micellar stability and well-performed drug loading and release are two conflicting factors for unimolecular micelles as an ideal drug delivery system. Achieving the formation of unimolecular micelles with short hydrophilic blocks is a challenging and promising approach to solve this bottleneck and limitation of current unimolecular micelle systems. In this work, dissipative particle dynamics (DPD) simulation is used to study the synergetic effect of crosslinking and electrostatic repulsion ...
