solid state molecular dynamic investigation of an

"Molecular Dynamics Investigation of Solid State Form

Molecular Dynamics Investigation of Solid State Form Prediction, Selection, and Control:Towards Application to Crystallization. Conor D Parks, Purdue University. Abstract. Polymorphism, the ability of a molecule to self-assemble into multiple solid-state forms, intimately determines the solid-state properties of a material.

13C NMR Molecular dynamic investigation of tropical

Feb 01, 2004 · 1. Introduction. The solid state nuclear magnetic resonance has been applied to obtain information on molecular dynamic and structure of complex materials such as wood, for example, because NMR presents a substantial support to study amorphous and heterogeneous materials , , , , , , .Knowing that wood can be considered as polymer composite that is basically constituted by cellulose 13C NMR Molecular dynamic investigation of tropical Feb 01, 2004 · 1. Introduction. The solid state nuclear magnetic resonance has been applied to obtain information on molecular dynamic and structure of complex materials such as wood, for example, because NMR presents a substantial support to study amorphous and heterogeneous materials , , , , , , .Knowing that wood can be considered as polymer composite that is basically constituted by cellulose

A 1H and 13C Solid State NMR Investigation of the

T1 - A 1H and 13C Solid State NMR Investigation of the Structure and Molecular Dynamics of Hydrogenated Oligocyclopentadiene. AU - Forte, Claudia. AU - Geppi, Mar AU - Triolo, Alessandro. AU - Veracini, Carlo Alberto. AU - Visalli, Giuseppe. PY - 2000/1/27. Y1 - 2000/1/27 Anhydrous Purely Organic Solid-State Proton Conductors While X-ray crystallography can investigate the averaged structure information, solid-state 2 H NMR spectroscopy enable us to investigate the local environment of the component such as local structure or molecular dynamics. 37, 48, 49) Then, we operated the solid-state 2 H NMR experiments for 2 and 3 in order to investigate the local dynamics

Applications of solid-state NMR spectroscopy to

Feb 21, 2013 · Solid-state NMR spectroscopy (SSNMR) has emerged as an extremely powerful analytical technique for the characterisation of pharmaceuticals. Despite its capability, SSNMR is still not used ubiquitously in the pharmaceutical industry. Several factors contribute to this, including cost and analysis time, but two of the major reasons are understanding the full capability of the technique and Cellular Solid-State NMR Investigation of a Membrane Solid-state NMR experiments provided high-resolution insights into the dynamics of the protein in lipid bilayers [32,37]. The structure of the complex between full-length cytochrome b5 and cytochrome P450 bound to membrane has also been reported [ 18 , 19 ].

Experimental and molecular modeling investigations of

Molecular dynamic (MD) simulations were used to monitor the mode of inclusion and also to investigate the stability of these complexes in aqueous media at atomistic levels. The results obtained have indicated that these inclusion complexes are highly stable in aqueous media, thereby corroborating the experimental results. Molecular Dynamic Investigation on the Dissolution Current Opinion in Solid State and Materials Science 7 (2003) 21 26. [8] W Shi, Y Chu, M Xia, W Lei, F Wang. Crystal morphology prediction of 1,3,3-trinitroazetidine in ethanol solvent by molecular dynamics

Molecular Dynamics Investigation of Dislocation Slip in

Jun 23, 2019 · Investigation of aluminum is supported by the Russian Science Foundation (Project 18-71-10038); investigation of copper and magnesium is supported by the Ministry of Science and Higher Education of the Russian Federation (State task 3.2510.2017/4.6). Molecular Dynamics Investigation of the Diffusion PHYSICS OF THE SOLID STATE Vol. 55 No. 9 2013 MOLECULAR DYNAMICS INVESTIGATION 1921 ber of the atoms in the computational block was about 40000. The example of the computational block formed as a result of the abovedescribed procedures is depicted in Fig. 1. The diameter of the cylindrical computational block presented in Fig. 1 is 87 Å and

Molecular Dynamics Investigation of the Diffusion

PHYSICS OF THE SOLID STATE Vol. 55 No. 9 2013 MOLECULAR DYNAMICS INVESTIGATION 1921 ber of the atoms in the computational block was about 40000. The example of the computational block formed as a result of the abovedescribed procedures is depicted in Fig. 1. The diameter of the cylindrical computational block presented in Fig. 1 is 87 Å and Molecular Dynamics of Tetrakis(Trimethylsilyl)Silane in Incoherent quasi-elastic neutron scattering (IQNS) spectroscopy has been used to investigate the dynamic properties of solid tetrakis (trimethylsilyl) silane (Si[Si(CH 3 ) 3 ] 4 ). This material is known to undergo a phase transition to a plastic crystal phase at ca. 240 K. The evolution of the elastic intensity as a function of temperature between 4.5 K and 300 K indicates three distinct

Molecular dynamic investigation of the structure and

Oct 01, 2020 · Molecular dynamic investigation of the structure and stress in crystalline and amorphous silicon during lithiation Lithiation in crystalline Si may lead to electrochemically-driven solid-state amorphization transformation we conduct extensive molecular dynamics simulation to provide a better understanding of the lithiation in Molecular dynamics discrimination of the conformational Abstract. As a type of biological macromolecule, the conformation of proteins dynamically changes in a solution, which often results in a change in their function. However, traditional biological assays have significant drawbacks in detecting the conformation properties of proteins. Alternatively, nanopores have potential advantages in this area, which can detect protein in high throughput and without labelling.

Molecular dynamics investigation of soliton propagation in

Mar 23, 2020 · Molecular dynamics investigation of soliton propagation in a twodimensional Yukawa liquid. Zoltán Donkó. Corresponding Author. E-mail address:[email protected] Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Department of Complex Fluids, Budapest, Hungary. Molecular dynamics investigation of surface roughness Mar 21, 2019 · Non-equilibrium molecular dynamics simulations were conducted for solid-liquid-solid systems with nanometer scale grooved surfaces and an induced heat flux for a wide range of topology and solid-liquid interaction conditions to investigate the mechanism of solid-liquid heat transfer, which is the first work of such extensive detail done about the nanoscale roughness effect on heat transfer

Molecular dynamics investigation of surface roughness

Mar 21, 2019 · Non-equilibrium molecular dynamics simulations were conducted for solid-liquid-solid systems with nanometer scale grooved surfaces and an induced heat flux for a wide range of topology and solid-liquid interaction conditions to investigate the mechanism of solid-liquid heat transfer, which is the first work of such extensive detail done about the nanoscale roughness effect on heat transfer Molecular dynamics investigation of temperature effect Molecular dynamics investigation of temperature effect and surface configurations on multiple impacts plastic deformation in a palladium-copper composite metal membrane (CMM):A cold gas dynamic spray (CGDS) process A high-speed impact allows for such a good solid state-bonding self-consolidating capability. As cold gas dynamic spraying

Molecular dynamics investigation of temperature effect and

Molecular dynamics investigation of temperature effect and surface configurations on multiple impacts plastic deformation in a palladium-copper composite metal membrane (CMM):A cold gas dynamic spray (CGDS) process A high-speed impact allows for such a good solid state-bonding self-consolidating capability. As cold gas dynamic spraying Molecular properties of flurbiprofen and its solid PURPOSE:Investigation of the conformational and molecular dynamic properties of the acidic and sodium salt forms of Flurbiprofen and their solid dispersions with Eudragit RL100, obtained by two different preparation methods (physical mixtures and coevaporates), and of the mixing degree between the two components in the dispersions.

Molecular properties of ibuprofen and its solid

Purpose:The aim of this study was to investigate, at a molecular level, the structural and dynamic properties of the acidic and sodium salt forms of ibuprofen and their solid dispersions with Eudragit RL100, obtained by two different preparation methods (physical mixtures and co-evaporates), which may affect the release properties of these drugs in their dispersed forms. Molecular-scale investigation of fluoride sorption Dec 01, 2019 · Hydroxyapatite (Hap) has been shown to be an excellent sorbent for F removal of elevated levels of fluoride in groundwater worldwide; however, the molecular mechanisms of this process have not been clearly addressed. Herein, we used 19 F solid-state NMR spectroscopy to investigate F sorption mechanisms by nanosized Hap combined with 1 H NMR and 1 H{19 F}

Molecules Free Full-Text The Dynamics of the

We report data on the structural dynamics of the neuropeptide Y (NPY) G-protein-coupled receptor (GPCR) type 1 (Y1R), a typical representative of class A peptide ligand GPCRs, using a combination of solid-state NMR and molecular dynamics (MD) simulation. First, the equilibrium dynamics of Y1R were studied using 15N-NMR and quantitative determination of 1H-13C order parameters through the Rotor Modulations and Recoupling Strategies in 13C Solid Jun 15, 2004 · Rotor Modulations and Recoupling Strategies in 13 C SolidState MagicAngleSpinning NMR Spectroscopy:Probing Molecular Orientation and Dynamics Ingrid Fischbach Dr. MaxPlanckInstitut für Polymerforschung, Postfach 3148, 55021

Solid State Molecular Dynamic Investigation of An

By the combination of variable-temperature single-crystal structural determination and solid-state NMR observation, it is found that the slowing down of the rotation of the [18 Solid State Molecular Dynamic Investigation of An Inclusion Ferroelectric:[(2,6-Diisopropylanilinium)([18]crown-6)]BF4 Journal of the American Chemical Society Solid State Molecular Dynamic Investigation of An Jun 30, 2014 · Solid State Molecular Dynamic Investigation of An Inclusion Ferroelectric:[(2,6-Diisopropylanilinium)([18]crown-6)]BF4

Solid State Molecular Dynamic Investigation of An

Solid State Molecular Dynamic Investigation of An Inclusion Ferroelectric:[(DIPA)([18]crown-6)]BF4 (DIPA = 2,6-diisopropylanilinium). June 2014 Journal of the American Chemical Society 136(28) Solid State Molecular Dynamic Investigation of An Solid State Molecular Dynamic Investigation of An Inclusion Ferroelectric:[(DIPA)([18]crown-6)]BF4 (DIPA = 2,6-diisopropylanilinium). June 2014 Journal of the American Chemical Society 136(28)

Solid state NMR investigation of the molecular dynamics

Solid state NMR investigation of the molecular dynamics of cocoon silks produced by different Bombyx mori (Lepidoptera) strains. Borsacchi S(1), Cappellozza S, Catalano D, Geppi M, Ierardi V. Author information:(1)Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, v. Risorgimento 35, 56126 Pisa, Italy. Solid state NMR investigation of the molecular dynamics of Solid state NMR investigation of the molecular dynamics of cocoon silks produced by different Bombyx mori (Lepidoptera) strains. Borsacchi S(1), Cappellozza S, Catalano D, Geppi M, Ierardi V. Author information:(1)Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, v. Risorgimento 35, 56126 Pisa, Italy.

Solid-State NMR Investigations of Molecular Dynamics in

Nov 23, 2002 · We present solid-state NMR investigations of a series of shape-persistent polyphenylene dendrimers of generation 14 with different surface functionalization. Using a combination of traditional static and more advanced magic-angle spinning (MAS) exchange techniques for the elucidation of slow dynamics as well as fast-MAS recoupling techniques for the quantification of dynamic Solid-State NMR and its implications in molecular dynamics As a unique and robust experimental tool, solid-state NMR is widely used to study molecular structures, phase transitions, 119 and dynamics 26,102,120,121 of matter in its various states.

Solid-state NMR and computational investigation of

1. Solid State Nucl Magn Reson. 2015 Feb;65:12-20. doi:10.1016/j.ssnmr.2014.09.001. Epub 2014 Sep 17. Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol. Solid-state NMR investigations of molecular dynamics in Author:Wind, M. et al.; Genre:Journal Article; Published in Print:2002-12-31; Title:Solid-state NMR investigations of molecular dynamics in polyphenylene dendrimers:Evidence of dense-shell packing

Solidstate NMR characterizations on phase structures and

State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Science, Wuhan Structure and Dynamics of Spider Silk Studied with Solid This review will introduce very recent studies using solid-state nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation on the structure and dynamics of spider dragline silks conducted by the authors research group. Spider dragline silks possess extraordinary mechanical properties by combining high tensile strength with outstanding elongation before breaking, and therefore

Solid State Molecular Dynamic Investigation of An

Solid State Molecular Dynamic Investigation of An Inclusion Ferroelectric:[(2,6-Diisopropylanilinium)([18]crown-6)]BF 4. Heng-Yun Ye , Shen-Hui Li , Yi Zhang , Lei Zhou , Feng Deng , and ; Ren-Gen Xiong *

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