Influence of solvent and salt concentration on the alignment properties of acrylamide copolymer gels for the measurement of RDC

2012 ◽  
Vol 50 ◽  
pp. S29-S37 ◽  
Author(s):  
Pablo Trigo-Mouriño ◽  
Armando Navarro-Vázquez ◽  
Víctor M. Sánchez-Pedregal
Keyword(s):  
Salt Concentration ◽  
Copolymer Gels ◽  
Influence Of Solvent

Self-diffusion study of bile salt-monoolein micelles determination of the intermicellar bile salt concentration

1983 ◽  
Vol 80 ◽  
pp. 315-323 ◽  
Author(s):  
Marc Lindheimer ◽  
Jean-Claude Montet ◽  
Roselyne Bontemps ◽  
Jacques Rouviere ◽  
Bernard Brun
Keyword(s):  
Bile Salt ◽  
Salt Concentration ◽  
Diffusion Study ◽  
Bile Salt Concentration ◽  
Self Diffusion

Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI

2018 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Polymer Electrolyte ◽  
Salt Concentration ◽  
Rational Design ◽  
Material System ◽  
Ion Dynamics ◽  
High Concentration ◽  
Anion Clusters ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

<div> <div> <div> <p>The model and analysis methods developed in this work are generally applicable to any polymer electrolyte/cation-anion combination, but we focus on the currently most prominent polymer electrolyte material system: poly(ethylene) oxide/Li- bis(trifluoromethane) sulfonamide (PEO + LiTFSI). The obtained results are surprising and challenge the conventional understanding of ionic transport in polymer electrolytes: the investigation of a technologically relevant salt concentration range (1 - 4 M) revealed the central role of the anion in coordinating and hindering Li ion movement. Our results provide insights into correlated ion dynamics, at the same time enabling rational design of better PEO-based electrolytes. In particular, we report the following novel observations. 1. Strong binding of the Li cation with the polymer competes with significant correlation of the cation with the salt anion. 2. The appearance of cation-anion clusters, especially at high concentration. 3. The asymmetry in the composition (and therefore charge) of such clusters; specifically, we find the tendency for clusters to have a higher number of anions than cations.</p> </div> </div> </div>

Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI

2018 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Polymer Electrolyte ◽  
Salt Concentration ◽  
Rational Design ◽  
Material System ◽  
Ion Dynamics ◽  
High Concentration ◽  
Anion Clusters ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

<div> <div> <div> <p>The model and analysis methods developed in this work are generally applicable to any polymer electrolyte/cation-anion combination, but we focus on the currently most prominent polymer electrolyte material system: poly(ethylene) oxide/Li- bis(trifluoromethane) sulfonamide (PEO + LiTFSI). The obtained results are surprising and challenge the conventional understanding of ionic transport in polymer electrolytes: the investigation of a technologically relevant salt concentration range (1 - 4 M) revealed the central role of the anion in coordinating and hindering Li ion movement. Our results provide insights into correlated ion dynamics, at the same time enabling rational design of better PEO-based electrolytes. In particular, we report the following novel observations. 1. Strong binding of the Li cation with the polymer competes with significant correlation of the cation with the salt anion. 2. The appearance of cation-anion clusters, especially at high concentration. 3. The asymmetry in the composition (and therefore charge) of such clusters; specifically, we find the tendency for clusters to have a higher number of anions than cations.</p> </div> </div> </div>

On the conformational structure of nicotinamide and methyl-1,4-dihydronicotinamide

1979 ◽  
Vol 44 (9) ◽  
pp. 2633-2638 ◽  
Author(s):  
Hans-Jörg Hofmann ◽  
Josef Kuthan
Keyword(s):  
Molecular Structure ◽  
Continuum Model ◽  
Model Analysis ◽  
Wave Functions ◽  
Conformational Structure ◽  
Influence Of Solvent

The conformation of nicotinamide (I) and 1-methyl-1,4-dihydronicotinamide (II) was examined using the NDDO method. The influence of solvent on the molecular structure of the title compounds was estimated by means of a continuum model. Analysis of the NDDO wave functions contributes to the knowledge about the mechanism of the NADH reduction.

Synthesis and conformation of sequential basic polypeptides with branched and linear side chains

1985 ◽  
Vol 50 (12) ◽  
pp. 2925-2936 ◽  
Author(s):  
Štěpánka Štokrová ◽  
Jan Pospíšek ◽  
Jaroslav Šponar ◽  
Karel Bláha
Keyword(s):  
Amino Acid ◽  
Salt Concentration ◽  
Salt Solution ◽  
Theoretical Work ◽  
Side Chain ◽  
Amino Acid Residues ◽  
Cd Spectra ◽  
Low Salt ◽  
Conformational Freedom ◽  
Basic Polypeptides

Polypeptides (Lys-X-Ala)n and (Lys-X-Gly)n in which X represents residues of isoleucine and norleucine, respectively, and polypeptide (Tle-Lys-Ala)n, were synthesized via polymerization of 1-hydroxysuccinimidyl esters of the appropriate tripeptides to complete previously studied series. Circular dichroism (CD) spectra of the respective polymers were measured as a function of pH and salt concentration of the medium. The results were correlated with those obtained previously with the same series containing different amino acid residues at the X-position. The helix forming ability of the polypeptides (Lys-X-Ala)n with linear X side chain was found to be independent of the length. In the series (Lys-X-Gly)n the unordered conformation was the most probable one except (Lys-Ile-Gly)n. This polymer assumed the β conformation even in low salt solution at neutral pH. An agreement with some theoretical work concerned with the restriction of conformational freedom of amino acid residue branching at Cβ atom with our experimental results is evident.

Temperature and concentration dependence of equivalent conductivity in Ca(NO3)2-CaI2-H2O system

1980 ◽  
Vol 45 (6) ◽  
pp. 1639-1645 ◽  
Author(s):  
Jindřich Novák ◽  
Ivo Sláma
Keyword(s):  
Linear Function ◽  
Concentration Dependence ◽  
Mole Fraction ◽  
Constant Temperature ◽  
Salt Concentration ◽  
Free Water ◽  
Water Molecules ◽  
Equivalent Conductivity ◽  
Calcium Salts ◽  
Fraction I

The dependence of the equivalent conductivity on the temperature and composition of the Ca(NO3)2-CaI2-H2O system was studied. The ionic fraction [I-]/([I-] + [NO-3]) was changed from 0.1 to 0.5, the mole fraction of calcium salts (assumed in anhydrous form in the presence of free water molecules) was 0.075-0.200. The equivalent conductivity was found to be a linear function of the ionic fraction at constant temperature and salt concentration.

Influence of solvent polarity on the dual fluorescence of p-N,N-dimethylaminobenzonitrile: An AM1 theoretical study

1990 ◽  
Vol 55 (8) ◽  
pp. 1891-1895 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Excited State ◽  
Theoretical Study ◽  
Solvent Polarity ◽  
Semiempirical Method ◽  
Dual Fluorescence ◽  
Long Wavelength ◽  
Polar Media ◽  
Wavelength Emission ◽  
Ground State Geometry ◽  
Influence Of Solvent

Twisting of the NMe2 group in p-N,N-dimethylaminobenzonitrile (DMABN) was investigated using AM1 semiempirical method with configuration interaction. Effect of polar media was considered by placing + and - charge centers ("sparkles") at appropriate places opposite the molecule. Optimized ground state geometry of DMABN is slightly twisted with the lowest vertical excited state of 1B character. As the polarity of media increases and/or the - NMe2 group twists, the symmetric 1A excited state having considerable charge separation becomes energetically favorable. Anomalous long-wavelength emission of DMABN comes from this state.

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