The determination of the NMR spin–spin relaxation rate of water in (purely) aqueous particulate dispersions has been shown to be a convenient and facile experimental approach to probing the composition of near particle surface structures. Here,...
NMR solvent relaxation has been used to characterize the surfaces present in binary anionic particle dispersions, before and after exposure to a cationic polymer. In the polymer-free case, it is shown that the measured specific relaxation rate of the...
TX100 (Triton X-100) is a typical nonionic surfactant that is widely used in biology. However, the detailed aggregated conformation of TX100, such as the boundary between the polar region and the nonpolar region, and the arrangement of hydrophobic ch...
The different activity of a 1% Pd/carbon catalyst towards aromatic and aliphatic aldehydes hydrogenation has been explored by 13C NMR relaxation. The ratio between T1 relaxation times of adsorbed (ads) and free diffusing (bulk) molecules (T1ads/T1bul...
As both consumers and producers are shifting from fossil-derived materials to other, more sustainable approaches, there is a growing interest in bio-origin and biodegradable polymers. In search of bio-degradable electro-mechanically active materials,...
This study investigates the flocculation induced destabilization of particulate dispersions by oppositely charged polymer–surfactant complexes, with a particular focus on controlling interactions by modulating the charge ratio Z, (where Z = [+p...
A solvent effect towards the performance of two single-molecule magnets (SMMs) was observed. The tetrahydrofuran and toluene solvents can switch the equatorial coordinated 4-Phenylpyridine (4-PhPy) molecules from five to four, respectively, in [Dy(Ot...
Commodity formulations contain many chemically distinct components and their mutual interactions define the beneficial characteristics of the formulation. Mixing oppositely charged polymers and surfactants invariably induces macroscopic phase separat...
Dynamics of solvent molecules restricted in poly (acryl amide) gels immersed in solvent mixtures of acetone–, 1,4-dioxane–, and dimethyl sulfoxide–water were analyzed by the time domain reflectometry method of dielectric spectroscop...
We have performed a systematical investigation on the glass transition behavior of amorphous polymers with different solvent concentrations. Acrylate-based amorphous polymers are synthesized and treated by isopropyl alcohol to obtain specimens with a...
Recently, the photoexcited triplet state of porphyrin was proposed as a promising spin-label for pulsed dipolar electron paramagnetic resonance (EPR). Herein, we report the factors that determine the electron spin echo dephasing of the photoexcited p...
Deep Eutectic Solvents (DESs) have emerged as promising candidates to replace conventional organic solvents in various technological applications due to their low vapor pressure, non-flammability, and ease of preparation at low costs. In particular,...
In this work, the water order and dynamics in hydrated films of flat asymmetric cellulose acetate (CA)/silica, CA/SiO2, and hybrid membranes, covering a wide range of nanofiltration (NF) and ultrafiltration (UF) permeation properties, were characteri...
Excited-state intramolecular proton transfer (ESIPT) reactions are crucial in photoresponsive materials and fluorescent markers. The fluorescent compound 4-aminophthalimide (4-AP) has been reported to exhibit solvent-assisted ESIPT in protic solvents...
In the present investigations, the density, refractive index and speed of sound for pure organic solvents and binary liquid mixtures of 3,4,4′-Trichlorodiphenylurea between (293.15 and 323.15) K temperatures have been measured up to the solubil...
We carried out a cryogenic investigation on the optical properties of carbon dots, aiming to better understand their emission mechanism and the role of the solvent. The solvatochromic Stokes shift is quantified by a low temperature approach which all...
Hot-melt pressure-sensitive adhesive (HMPSA) is an environmentally benign adhesive which is typically processed without solvent in industries. However, casting solution method is commonly used for experimental purposes in the lab for convenience. The...
The study of fast non-equilibrium solvent relaxation in organic chromophores is still challenging for molecular modeling and simulation approaches, and is often overlooked, even in the case of non-adiabatic dynamics simulations. Yet, especially in th...
The dynamics of condensed matter can be measured by the time-dependent Stokes shift of a suitable fluorescent probe. The time-dependent spectral correlation function is typically described by one or more spectral relaxation correlation times, which,...
Twisting intramolecular charge transfer (TICT) is a common nonradiative relaxation pathway for a molecule with a flexible substituent, effectively reducing the fluorescence quantum yield (FQY) by swift twisting motions. In this work, we investigate c...
Recently a temperature-jump FTIR study of a designed three-stranded sheet showing a fast relaxation time of ~140 ± 20 ns was published. We performed massively parallel molecular dynamics simulations in explicit solvent to probe the structural events...
In this paper we examine the polymer density distribution of gel particles and its effect on solvent diffusivity through the polymer network. In order to access the inner particle regions, external polymer layers were removed by plasma etching, thus...
Proteins and their surrounding hydration water engage in a dynamic interplay that is critical for maintaining structural stability and functional integrity. However, the intricate coupling between protein dynamics and the structural order of hydratio...
One of the pathways toward luminescent single-molecule magnets (SMMs) is realized by the self-assembly of lanthanide(3+) ions with cyanido transition metal complexes. We report a novel family of emissive SMMs, {YbIII(4-pyridone)4[FeII(phen)2(CN)2]2}(...
We present an extension of the Polarizable Continuum Model (PCM) to the calculation of solvent effects on indirect spin–spin coupling constants for Hartree–Fock wave functions and Density Functional Theory. This is achieved by implementing the PCM mo...
Carbazole-based molecular units are ubiquitous in organic optoelectronic materials; however, the excited-state relaxation of these compounds is still underexplored. Here, we provide a detailed investigation of carbazole (Cz) and 3,6-di-tert-butylcarb...
Background: Hydrophobic ion pairing is a technique for reducing the hydrophilicity of charged molecules (drugs) by pairing them with oppositely charged hydrophobic counterions. This method is used to control the solubility of charged molecules in a s...
Understanding the behavior of a chemical compound at a molecular level is fundamental, not only to explain its macroscopic properties, but also to enable the control and optimization of these properties. The present work aims to characterize a set of...
One-pot reaction of the Schiff base N,N’-ethylene bis(salicylaldimine) (H2L), CoCl2.6H2O, and [Ph2SnCl2] in acetone produces the mixed valence CoIICoIII2 compound [CoIICoIII2(μ-L)2(Ph)2(μ-Cl)2]·(CH3)2CO·H2O (1). Our recent study already revealed that...
Metal–organic frameworks (MOFs) have great potential as an efficient alternative to current separation and purification procedures of a large variety of solvent mixtures—a critical process in many applications. Due to the huge number of existing MOFs...
A reduction reaction of 5-hydroxymethylfurfural to 2,5-dimethylfuran (2,5-DMF) has been previously performed in an organic solvent under high-temperature conditions. For the relaxation of such reaction conditions, conventional palladium on carbon (Pd...
Blow spinning is a low-cost and versatile method that permits the large-scale production of fibrous membranes. However, polysaccharides that show numerous merits such as biocompatibility and biodegradability often have a low spinnability due to their...
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...
Anti-solvent crystallization is frequently applied in pharmaceutical processes for the separation and purification of intermediate compounds and active ingredients. The selection of optimal solvent types is important to improve the economic performan...
Experiments on swelling and solute transport in polymeric systems clearly indicate that the classical parabolic models fail to predict typical non-Fickian features of sorption kinetics. The formulation of moving-boundary transport models for solvent...
We have theoretically characterized the ground state and the excited state properties of wybutine, a naturally fluorescent modified base occuring in tRNAs, using configuration interaction singles (CIS) and time dependent density functional (TDDFT) me...
The therapeutical applicability of the anticancer drug phototrexate, a photoswitchable derivative of the antimetabolite dihydrofolate reductase inhibitor methotrexate, highly depends on the stability of its bioactive isomer. Considering that only the...
There are various types of gel materials used in a wide range of fields, and their gelation mechanisms are extremely diverse. Furthermore, in the case of hydrogels, there exist some difficulties in understanding complicated molecular mechanisms espec...
The effects of the solvent used for the active layer materials of an OLED based on TADF emitters play a fundamental role in solution-deposited devices. This work focuses on the effects on the performance of different solvents employed to fabricate a...
Pyridoxal-5’-phosphate-dependent transaminases catalyze stereoselective amination of organic compounds and are highly important for industrial applications. Catalysis by transaminases often requires organic solvents to increase the solubility o...
Vitrimers brought new properties in thermosets by allowing their reshaping, self-healing, reprocessing, and network rearrangement without changing structural integrity. In this study, epoxidized castor oil (ECO) was successfully used for the straight...
2-(2-Fluoro-4-biphenyl) propionic acid (flurbiprofen), from the phenylalkanoic acid family of nonsteroidal anti-inflammatory drugs (NSAID’s), is currently on the pharmaceutical market as a racemate. This racemic compound was tested for its propensity...
The competitiveness of algae as biofuel feedstock leads to the growth of membrane filtration as one of promising technologies for algae harvesting. Nanofiber membrane (NFM) was found to be efficient for microalgae harvesting via membrane filtration,...
Pressure-sensitive adhesion arises at a specific rheological behavior of polymer systems, which should correlate with their relaxation properties, making them potentially useful for predicting and altering adhesive performance. This work systematical...
Asphalt pavements make up a majority of the essential transportation systems in the US. Asphalt mixtures age and degrade over time, reducing the pavement performance. Pavement performance critically depends on the aging of asphalt binder. The aging o...
A new series of asymmetrically N,N'-substituted ureas 20–25 was prepared using solvent free conditions, which is an eco-friendly methodology, starting with Schiff bases derived from cinnamaldehyde and p-substituted anilines, which are subsequently su...
This work examines the molecular dynamics of carboxylated acrylonitrile-butadiene rubber crosslinked with zinc oxide modified silica particles. ZnO/SiO2 with the wide range of ZnO concentrations were used as both a crosslinking agent and filler. A se...
We developed a solvent-suppressed 1H nuclear magnetic resonance (NMR) method for the quantitative analysis of the components of rotigotine prolonged-release microspheres prepared for injection. Dimethyl terephthalate was used as an internal standard...
Amorphous molecule-macromolecule mixtures are ubiquitous in polymer technology and are one of the most studied routes for the development of amorphous drug formulations. For these applications it is crucial to understand how the preparation method af...
A simple and effective approach based on the liquid phase exfoliation (LPE) method has been put forward for synthesizing boron quantum dots (BQDs). By adjusting the interactions between bulk boron and various solvents, the average diameter of produce...
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