The exponential decay of signals during Nuclear Magnetic Resonance (NMR) experiments results in part from the movement of molecules within the magnetic field gradients present in all real-world systems. For most samples, this motion is driven by mole...
An accurate determination of transport coefficients in liquids, such as diffusivity, is crucial for studying fundamental chemical processes, for constructing and verifying model theories of liquid, and for the optimization of technological processes....
The hydration of ions and charge groups controls electro mass transfer through ion exchange systems. The self-diffusion and local mobility of water molecules as well as lithium cations in poly (4-styrenesulfonic acid) and its lithium, sodium and cesi...
The application of ionic liquids (ILs) has grown enormously, from their use as simple solvents, catalysts, media in separation science, or electrolytes to that as task-specific, tunable molecular machines with appropriate properties. A thorough under...
The hydration behavior of sugars varies from each other and examining the underlying mechanism is challenging. In this study, the hydration behavior of glucose, fructose, allulose (aka rare sugar), and sucrose have been explored using different Time...
The effect of the composition of liquid electrolytes in the bulk and at the interface with the LiFePO4 cathode on the operation of a solid-state lithium battery with a nanocomposite polymer gel electrolyte based on polyethylene glycol diacrylate and...
The sulfonated polynaphthoyleneimide polymer (co-PNIS70/30) was prepared by copolymerization of 4,4′-diaminodiphenyl ether-2,2′-disulfonic acid (ODAS) and 4,4’-methylenebisanthranilic acid (MDAC) with ODAS/MDAC molar ratio 0.7/0.3. High molecular wei...
In this article, we discuss the relationship and transition between self- and Fick diffusion coefficients in continuous implicit solvents across different particle densities. By applying the established expressions for self-diffusion and Fick diffusi...
Composite gel polymer electrolytes (GPEs) based on organo-modified montmorillonite clays have been prepared and investigated. The organo-clay was prepared by intercalation of CTAB molecules in the interlamellar space of sodium smectite clay (SWy) thr...
Silicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene...
Machine Learning methods are exploited to extract a universal approach for self-diffusion coefficient calculation in molecular fluids. Analytical expressions are derived through symbolic regression for fluids both in bulk and confined nanochannels. T...
Polyethylene glycol (PEG) has been recognized as an environmentally friendly solvent in chemical synthesis. To better understand how PEG behaves as a chemical solvent, this study focuses on cyclohexane as a solute, which is only sparingly soluble in...
The structure, vibrational density of states, and transport coefficients of liquid alumina were studied using molecular dynamics simulations. At the temperature of 2500 K, 3000 K, 3500 K, and 4000 K, systems with three different densities were constr...
The paper investigates the Lie symmetries of a generalized nonlinear
This review details a large panel of experimental studies (Inelastic Neutron Scattering, Quasi-Elastic Neutron Scattering, Nuclear Magnetic Resonance relaxometry, Pulsed-Gradient Spin-Echo attenuation, Nuclear Magnetic Resonance Imaging, macroscopic...
Zeolite N is a synthetic zeolite of the EDI framework family from the more than 200 known zeolite types. Previous experimental laboratory and field data show that zeolite N has a high capacity for exchange of ions. Computational modelling and simulat...
The equivalent characteristics of the materials’ interfaces are known to impact the overall mechanical properties of ceramic–metal composites significantly. One technological method that has been suggested is raising the temperature of th...
n-Octanol and related ether alcohols are studied via molecular dynamics (MD) simulations using the two classical all-atom force fields OPLS-AA and CHARMM. The ether alcohols studied possess one ether functionality separated by varying n carbon atoms...
Elementary processes of electro mass transfer in the nanocomposite polymer electrolyte system by pulse field gradient, spin echo NMR spectroscopy and the high-resolution NMR method together with electrochemical impedance spectroscopy are examined. Th...
In this article, the specific features of competitive ionic and molecular transport in nanocomposite systems based on network membranes synthesized by radical polymerization of polyethylene glycol diacrylate in the presence of LiBF4, 1-ethyl-3-methyl...
Many applications seek to measure a sample’s absorption coefficient spectrum to retrieve the chemical makeup. Many real-world samples are optically turbid, causing scattering confounds which many commercial spectrometers cannot address. Using d...
Catalytic micromotors can be used to detect molecules of interest in several ways. The straightforward approach is to use such motors as sensors of their “fuel” (i.e., of the species consumed for self-propulsion). Another way is in the de...
The present work focused on the experimental study of the specific features of self-diffusion of tridecane molecules in macroporous kaolinite, which is used as a raw material for the production of chemically inert membranes. The measurements of self-...
As kerogen is the main organic component in shale, the adsorption capacity, diffusion and permeability of the gas in kerogen plays an important role in shale gas production. Based on the molecular model of type II kerogen, an organic nanoporous struc...
The economics and safety of reactors can be affected by the diffusion of fission products into graphite. Xenon (Xe) fission products diffusing into graphite is the most critical neutron absorber and poison that can slow down or stop the chain reactio...
The diffusion behavior of fluid water in nanochannels with hydroxylation of silica gel and silanization of different modified chain lengths was simulated by the equilibrium molecular dynamics method. The diffusion coefficient of fluid water was calcu...
The present work aims to study the adsorption behavior and dynamical properties of CH4 in clay slit pore with or without cation exchange structures at sizes of 1.0 nm–4.0 nm using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods...
The results of NMR, and especially pulsed field gradient NMR (PFG NMR) investigations, are summarized. Pulsed field gradient NMR technique makes it possible to investigate directly the partial self-diffusion processes in spatial scales from tenth mic...
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...
Molecular dynamics (MD) simulations were conducted to investigate the interactions between a palygorskite coating and linear chain alkanes (dodecane C12, tetradecane C14, hexadecane C16, and octadecane C18), representing base oils in this study. The...
The possibility of using thermoplastic polymers in photopolymer compositions for SLA and DLP is discussed in this article. The diffusion and mutual solubility of uncured systems based on tert-butyl acrylate (tBA) and ethylene-vinyl acetate copolymers...
In this work, we study the diffusion characteristics and structure of the molten salt FLiNaK with dissolved CeF3 in the operating temperature range of the molten-salt reactor. The temperature dependence of the self-diffusion coefficients of the ions...
Host–parasitoid systems are an essential area of research in ecology and evolutionary biology due to their widespread occurrence in nature and significant impact on species evolution, population dynamics, and ecosystem stability. In such system...
Internally structured block copolymer-surfactant particles are formed when the complex salts of ionic-neutral block copolymers neutralized by surfactant counterions are dispersed in aqueous media. Here, we report the 1H NMR signal intensities and sel...
The self-diffusion coefficients of carbonaceous fuels in a supercritical CO2 environment provide transport information that can help us understand the Allam Cycle mechanism at a high pressure of 300 atm. The diffusion coefficients of pure CO2 and bin...
In the literature, diffusion studies of cell systems are usually limited to two water pools that are associated with the extracellular space and the entire interior of the cell. Therefore, the time-dependent diffusion coefficient contains information...
Based on the molecular dynamics method, the calculations for diffusion coefficients were carried out in binary aqueous solutions of three alcohols: ethanol, isopropanol, and tert-butanol. The intermolecular potential TIP4P/2005 was used for water; an...
The longstanding problem of Brownian transport in a heterogeneous quasi one-dimensional medium with space-dependent self-diffusion coefficient is addressed in the overdamped (zero mass) limit. A satisfactory mesoscopic description is obtained in the...
We report molecular dynamics simulations of confined liquid crystals using the Gay–Berne–Kihara model. Upon isobaric cooling, the standard sequence of isotropic–nematic–smectic A phase transitions is found. Upon further cooling a reentrant nematic ph...
Molten chloride salts are the main components in liquid metal batteries, high-temperature heat storage materials, heat transfer mediums, and metal electrolytes. In this paper, interest is centered on the influence of the LiCl component and temperatur...
Longitudinal and transverse sound velocities of Lennard-Jones systems are calculated at the liquid–solid coexistence using the additivity principle. The results are shown to agree well with the “exact” values obtained from their rel...
We present here a freely available web-based database, called BioMThermDB 1.0, of thermophysical and dynamic properties of various proteins and their aqueous solutions. It contains the hydrodynamic radius, electrophoretic mobility, zeta potential, se...
The Allee effect is widespread among endangered plants and animals in ecosystems, suggesting that a minimum population density or size is necessary for population survival. This paper investigates the stability and pattern formation of a predator&nda...
This review presents the results of studies of molecular exchange processes in various biological systems (erythrocytes, yeast, liposomes, etc.) performed using pulsed field gradient NMR (PFG NMR). The main theory of processing necessary for the anal...
1H and 19F spin-lattice relaxation experiments have been performed for butyltriethylammonium bis(trifluoromethanesulfonyl)imide in the temperature range from 258 to 298 K and the frequency range from 10 kHz to 10 MHz. The results have thoroughly been...
The thermophysical properties of a refrigerant can be modified via adding metal organic frameworks (MOF) to it. Understanding the adsorption–diffusion process of the mixture in MOFs at the molecular level is important to further improve the eff...
1H spin-lattice relaxation experiments have been performed for a series of ionic liquids including bis(trifluoromethanesulfonyl)imide anion and cations of a varying alkyl chain length: triethylhexylammonium, triethyloctylammonium, decyltriethylammoni...
A novel ultrahigh-strength steel with Co and strengthened through nanoscale precipitation was developed. We found that the Co element had a synergistic effect on the precipitation process. The simulation results indicate that adding Co to steel can s...
In this manuscript, a function is derived that allows the interactions between the atoms/molecules in nanoparticles, nanodrops, and macroscopic liquid phases to be modeled. One goal of molecular theories is the development of expressions to predict s...
Amorphous carbons are disordered carbons with densities of circa 1.9–3.1 g/cc and a mixture of
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