In this paper, the flow dynamics of polymer greases was investigated using micro-particle image velocimetry. Polymer greases have a different thickener structure, compared to widely used lithium-based greases, and they have the well-known ability to...
We investigate nanoparticle (NP) dispersion, polymer conformations, entanglements and dynamics in ionic nanocomposites. To this end, we study nanocomposite systems with various spherical NP loadings, three different molecular weights, two different B...
In an earlier work (Litvinov et al., Phys.Rev.E 77, 066703 (2008)), a model for a polymer molecule in solution based on the smoothed dissipative particle dynamics method (SDPD) has been presented. In the present paper, we show that the model can be e...
Using Monte Carlo simulations, we studied the effect of bidispersity on the dynamics of polymer films capped between two neutral walls, where we chose three representative compositions for bidispersed polymer films. Our results demonstrate that the c...
Opposing polymer brush systems were synthesized and investigated by molecular modeling. Chains were restricted to a face-centered cubic lattice with the excluded volume interactions only. The system was confined between two parallel impenetrable wall...
A profound comprehension of friction and wear mechanisms is essential for the design and development of high-performance polymeric materials for tribological application. However, it is difficult to deeply investigate the polymer friction process in...
The Rouse model is the foundational basis of much of modern polymer physics. The period alternative, the Kirkwood–Riseman model, is rarely mentioned in modern monographs. The models are qualitatively different. The models do not agree as to how...
NMR spectroscopy continues to provide important molecular level details of dynamics in different polymer materials, ranging from rubbers to highly crosslinked composites. It has been argued that thermoset polymers containing dynamic and chemical hete...
Compared with polymer-modified ordinary-Portland-cement-based materials, research on cement materials based on polymer-modified sulfoaluminate is still in the preliminary stage and lacks an understanding of the mechanism of the interaction interface....
The hairpin structure is a common and fundamental secondary structure in macromolecules. In this work, the process of the translocation of a model polymer chain with a hairpin structure is studied using Langevin dynamics simulations. The simulation r...
We performed extensive molecular dynamics simulations using a bead–spring model to investigate the interfacial behavior of blends of linear and cyclic polymer chains confined between two planar, attractive substrates. The model system was studi...
The temporal dynamics of luminescence from the surface of Nafion polymer membranes have been studied. In fact, the polymer membrane was soaked in liquids with different contents of deuterium. The test liquids were ordinary (natural) water (deuterium...
This work connects the calorimetric responses of different rubber–resin blends with varying resin contents with their alpha relaxation dynamics. We used differential scanning calorimetry and broadband dielectric spectroscopy to characterize the...
Using many-body dissipative particle dynamics (MDPD), polymer solutions with concentrations spanning dilute and semidilute regimes are modeled. The parameterization of MDPD interactions for systems with liquid–vapor coexistence is established by mapp...
Large scale simulations of polymer flow through porous media provide an important tool for solving problems in enhanced oil recovery, polymer processing and biological applications. In order to include the effects of a wide range of velocity and dens...
The S oilfield has adopted polymer flooding technology, specifically using partially hydrolyzed polyacrylamide (HPAM), to enhance oil recovery. During the production process, the S oilfield has generated a substantial amount of stable polymer floodin...
Droplet microfluidics involving non-Newtonian fluids is of great importance in both fundamental mechanisms and practical applications. In the present study, breakup dynamics in droplet generation of semi-dilute polymer solutions in a microfluidic flo...
Tadpole polymers, also known as lasso polymers, feature molecular structures that combine a single ring with a single linear side branch, leading to distinct conformational, dynamical, and rheological characteristics compared to their corresponding c...
The dynamics of polymer chains in the polymer/solid interphase region have been a point of debate in recent years. Its understanding is the first step towards the description and the prediction of the properties of a wide family of commercially used...
Nonequilibrium work relations have fundamentally advanced our understanding of molecular processes. In recent years, fluctuation theorems have been extensively applied to understand transitions between equilibrium steady-states, commonly described by...
The dissociative photodetachment dynamics of the oxalate anion, C2O4H− + hν → CO2 + HOCO + e−, were theoretically studied using the on-the-fly path-integral and ring-polymer molecular dynamics methods, which can account for nuclea...
The analysis of structural relaxation dynamics of polymers gives an insight into their mechanical properties, whose characterization is used to qualify a given material for its practical scope. The dynamics are usually expressed in terms of the tempe...
Roughness of surfaces is both surprisingly ubiquitous on all length scales and extremely relevant practically. The appearance of multi-scale roughness has been linked to avalanches and plastic deformation in metals. However, other, more-complex mater...
In this paper, the two-dimensional Kelvin–Helmholtz (KH) instability occurring in the shear flow of polymer fluids is modeled by the dissipative particle dynamics (DPD) method at the coarse-grained molecular level. A revised FENE model is propo...
The advent of the Hydrogen Society created great interest around hydrogen-based energy a decade ago, with several types of vehicles based on hydrogen fuel cells already being produced in the automotive sector. For highly efficient fuel cell systems,...
Detailed molecular dynamics (MD) simulations are employed to study how the presence of adsorbed domains and nanoparticle bridging chains affect the structural, conformational, thermodynamic, and dynamic properties of attractive polymer nanocomposite...
Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics simulations to investigate the relationship between Li-ion transport and polymer morphology. Polyethylene oxid...
Interfacial characteristics of polymer nanocomposites represent a crucial aspect to understand their global properties and to evaluate the interaction between nanofillers and matrix. In this work we used a molecular dynamics (MD) approach to characte...
Our work concerns the study of four candidate drug compounds of the terpenoid family, found as essential oil ingredients in species of the Greek endemic flora, namely carvacrol, p-cymene, γ-terpinene, and thymol, via the simulation method of mo...
In photoluminescence spectroscopy experiments, the interaction mode of the polymer membrane Nafion with various amino-acids was studied. The experiments were performed with physiological NaCl solutions prepared in an ordinary water (the deuterium con...
Solid-state NMR spectroscopy is an established experimental technique which is used for the characterization of structural and dynamic properties of materials in their native state. Many types of solid-state NMR experiments have been used to characte...
A poly(dimethylsiloxane-co-(3-aminopropyl)methylsiloxane) polymer (PDMS with 20.3 mol % of (3-aminopropyl)methyl siloxane monomer) has been labeled randomly with 1-pyreneacetyl groups to generate a series of polysiloxanes (Py-PDMS) with pyrenyl conte...
We study Monte Carlo dynamics of the monomers and center of mass of a model polymer chain functionalized with azobenzene molecules in the presence of an inhomogeneous linearly polarized laser light. The simulations use a generalized Bond Fluctuation...
Supply chain management (SCM) involves complexities and uncertainties in the flow of goods and services from raw materials to end users. Inaccurate estimation of raw materials, labor, or equipment can lead to financial losses and environmental impact...
Through coarse-grained molecular dynamics simulation, we have successfully designed the chemically cross-linked (fixed junction) and the slide-ring (SR) systems. Firstly, we examine the dynamic properties such as the mean-square displacement, the bon...
In order to construct the artificial cells and to understand the physicochemical properties of living cells, it is important to clarify the cell-sized confinement effect on the behaviours of bio-inspired polymers. We report the dynamic behaviours of...
Abnormally slower diffusional processes than its internal structure relaxation have been observed in ring polymeric melt systems recently. A key structural feature in ring polymer melts is topological constraints which allow rings to assume a threadi...
Lithium metal batteries (LiMBs) have emerged as extremely viable options for next-generation energy storage owing to their elevated energy density and improved theoretical specific capacity relative to traditional lithium batteries. However, safety c...
Neutral polymer bonding agent (NPBA) is one of the most promising polymeric materials, widely used in nitrate ester plasticized polyether (NEPE) propellant as bonding agent. The structure and dynamics of NPBA under different conditions of temperature...
Liquid-crystal polymers (LCPs) are well known materials for functional sensor and actuators, because of their high-responsiveness to an electric field. Owing to their complex physical nature, however, the prediction of the functions of LCPs is a chal...
Carbon dioxide (CO2) drive is one of the effective methods to develop old oil fields with high water content for tertiary oil recovery and to improve the recovery rate. However, due to the low viscosity of pure CO2, it is not conducive to expanding t...
The safety concern arising from flammable liquid electrolytes used in batteries and supercapacitors drives technological advances in solid polymer electrolytes (SPEs) in which flammable organic solvents are absent. However, there is always a trade-of...
The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to ac...
In order to better understand the role of binder content, molecular dynamics (MD) simulations were performed to study the interfacial interactions, sensitivity and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,...
Dynamic covalent bonds within polymer materials have been the subject of ongoing research. These bonds impart polymers, particularly thermosets, with capabilities for self-healing and reprocessing. Concurrently, three-dimensional (3D) printing techni...
Combining neutron scattering and fully atomistic molecular dynamics simulations allows unraveling structural and dynamical features of polymer melts at different length scales, mainly in the intermolecular and monomeric range. Here we present the met...
Using hybrid multi-particle collision dynamics (MPCD) and a molecular dynamics (MD) method, we investigate the effect of arms and shear flow on dynamical and structural properties of the comb long-chain branched (LCB) polymer with dense arms. Firstly...
Velocity correlation spectra (VAS) in binary mixtures of water and glycerol (G/W), obtained by measurements using the modulated gradient spin echo (MGSE) NMR method, were explained by the interactions of water molecules with clusters formed around th...
Diarylbibenzofuranone (DABBF) is a dynamic covalent bonding unit, which is in equilibrium with the corresponding radicals at room temperature, and polymers with DABBF linkages show notable properties such as self-healing. The preparation routes have...
Superabsorbent polymers (SAPs) are widely employed as an internal curing agent to enhance the durability and shrinkage–cracking resistance of concrete. However, while its macroscopic effects on concrete properties (e.g., strength reduction) hav...
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