The effect of substituents on triply bonded boronantimony molecules: a theoretical approach

2017 ◽  
Vol 19 (11) ◽  
pp. 8026-8033 ◽  
Author(s):  
Jia-Syun Lu ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Theoretical Approach ◽  
Theoretical Calculations ◽  
Decisive Role ◽  
Effect Of Substituents ◽  
Stabilizing Effect ◽  
Theoretical Evidence ◽  
The Stability

Theoretical calculations using the M06-2X, B3PW91 and B3LYP levels of theory demonstrate that the attached substituents (R) play a decisive role in determining the stability of triply bonded RBSbR molecules. Theoretical evidence shows that, from the kinetic viewpoint, only bulkier substituents have a significant stabilizing effect on the formation of the triply bonded RBSbR compounds.

The effect of substituents on the stability of triply bonded galliumantimony molecules: a new target for synthesis

2017 ◽  
Vol 46 (6) ◽  
pp. 1848-1856 ◽  
Author(s):  
Jia-Syun Lu ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Computational Results ◽  
Effect Of Substituents ◽  
Stabilizing Effect ◽  
The Stability

The M06-2X, B3PW91 and B3LYP computational results show that, from the kinetic viewpoint, only bulkier substituents have a significant stabilizing effect on the triply bonded RGaSbR compounds.

scholarly journals Stabilizing effect of methylcellulose on the dispersion of multi-walled carbon nanotubes in cementitious composites

2020 ◽  
Vol 9 (1) ◽  
pp. 93-104
Author(s):  
Mingrui Du ◽  
Yuan Gao ◽  
Guansheng Han ◽  
Luan Li ◽  
Hongwen Jing
Keyword(s):  
Carbon Nanotubes ◽  
Pore Solution ◽  
Cementitious Materials ◽  
High Ionic Strength ◽  
Cementitious Composites ◽  
Uniform Distributions ◽  
Stabilizing Effect ◽  
Multi Walled Carbon Nanotubes ◽  
The Stability ◽  
Walled Carbon Nanotubes

AbstractMulti-walled carbon nanotubes (MWCNTs) have been added in the plain cementitious materials to manufacture composites with the higher mechanical properties and smart behavior. The uniform distributions of MWCNTs is critical to obtain the desired enhancing effect, which, however, is challenged by the high ionic strength of the cement pore solution. Here, the effects of methylcellulose (MC) on stabilizing the dispersion of MWCNTs in the simulated cement pore solution and the viscosity of MWCNT suspensions werestudied. Further observations on the distributions of MWCNTs in the ternary cementitious composites were conducted. The results showed that MC forms a membranous envelope surrounding MWCNTs, which inhibits the adsorption of cations and maintains the steric repulsion between MWCNTs; thus, the stability of MWCNT dispersion in cement-based composites is improved. MC can also work as a viscosity adjuster that retards the Brownian mobility of MWCNTs, reducing their re-agglomerate within a period. MC with an addition ratio of 0.018 wt.% is suggested to achieve the optimum dispersion stabilizing effect. The findings here provide a way for stabilizing the other dispersed nano-additives in the cementitious composites.

scholarly journals Carbon Substitution on N24Cages: Crossover between Triangular and Hexagonal Structures

2013 ◽  
Vol 2013 ◽  
pp. 1-6
Author(s):  
Carrie Sanders ◽  
Douglas L. Strout
Keyword(s):  
Theoretical Calculations ◽  
High Energy ◽  
Energy Materials ◽  
Cylindrical Structures ◽  
High Energy Materials ◽  
Energy Applications ◽  
Carbon Substitution ◽  
Complex Forms ◽  
The Stability ◽  
Carbon Inclusion

Complex forms of nitrogen are of interest for their potential as high-energy materials, but many all-nitrogen systems lack the stability for practical high-energy applications. Inclusion of carbon atoms in an otherwise all-nitrogen structure can increase stability. Nitrogen cages are known for energetically preferring cylindrical structures with triangular endcaps, but carbon cages prefer the pentagon-hexagon structure of the fullerenes. Previous calculations on N22C2have shown that carbon inclusion narrows the gap between triangular and fullerene-like structures. In the current study, three isomers of N24are used as frameworks for carbon substitution. Theoretical calculations are carried out on isomers of N20C4, N18C6, and N16C8, with the goal of determining what level of carbon substitution causes the carbon fullerene-like structures to become energetically preferred.

scholarly journals Thermal Stability of Residual Stresses in Differently Deep Rolled Surface Layers of Steel SAE 1045

2021 ◽  
Author(s):  
Stephanie Saalfeld ◽  
Thomas Wegener ◽  
Berthold Scholtes ◽  
Thomas Niendorf
Keyword(s):  
Thermal Stability ◽  
Elevated Temperature ◽  
Residual Stresses ◽  
Elevated Temperatures ◽  
Fatigue Behavior ◽  
Decisive Role ◽  
Deep Rolling ◽  
Material Conditions ◽  
The Stability ◽  
Thermal Stability Of

AbstractThe stability of compressive residual stresses generated by deep rolling plays a decisive role on the fatigue behavior of specimens and components, respectively. In this regard, deep rolling at elevated temperature has proven to be very effective in stabilizing residual stresses when fatigue analysis is conducted at ambient temperature. However, since residual stresses can be affected not only by plastic deformation but also when thermal energy is provided, it is necessary to analyze the influence of temperature and time on the relaxation behavior of residual stresses at elevated temperature. To evaluate the effect of deep rolling at elevated temperatures on stability limits under thermal as well as combined thermo-mechanical loads, the present work introduces and discusses the results of investigations on the thermal stability of residual stresses in differently deep rolled material conditions of the steel SAE 1045.

scholarly journals Structural Properties of G,T-Parallel Duplexes

2010 ◽  
Vol 2010 ◽  
pp. 1-11 ◽  
Author(s):  
Anna Aviñó ◽  
Elena Cubero ◽  
Raimundo Gargallo ◽  
Carlos González ◽  
Modesto Orozco ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Properties ◽  
Theoretical Calculations ◽  
Md Simulations ◽  
Theoretical Studies ◽  
Duplex Structure ◽  
Strong Stabilization ◽  
The Stability ◽  
The Impact

The structure of G,T-parallel-stranded duplexes of DNA carrying similar amounts of adenine and guanine residues is studied by means of molecular dynamics (MD) simulations and UV- and CD spectroscopies. In addition the impact of the substitution of adenine by 8-aminoadenine and guanine by 8-aminoguanine is analyzed. The presence of 8-aminoadenine and 8-aminoguanine stabilizes the parallel duplex structure. Binding of these oligonucleotides to their target polypyrimidine sequences to form the corresponding G,T-parallel triplex was not observed. Instead, when unmodified parallel-stranded duplexes were mixed with their polypyrimidine target, an interstrand Watson-Crick duplex was formed. As predicted by theoretical calculations parallel-stranded duplexes carrying 8-aminopurines did not bind to their target. The preference for the parallel-duplex over the Watson-Crick antiparallel duplex is attributed to the strong stabilization of the parallel duplex produced by the 8-aminopurines. Theoretical studies show that the isomorphism of the triads is crucial for the stability of the parallel triplex.

scholarly journals The euro area's common default risk: Evidence on the Commission's impact on European fiscal affairs

2011 ◽  
Vol 12 (4) ◽  
pp. 507-528 ◽  
Author(s):  
Roman Goldbach ◽  
Christian Fahrholz
Keyword(s):  
Financial Markets ◽  
Euro Area ◽  
Risk Premium ◽  
Default Risk ◽  
Decisive Role ◽  
Fiscal Institutions ◽  
Growth Pact ◽  
Daily Data ◽  
Political Events ◽  
The Stability

Sovereign creditworthiness within the euro area hinges upon the credibility of the Stability and Growth Pact (SGP). We analyse whether political events that worsen the SGP's credibility result in a shared default risk premium for all euro members, therefore leading to a joint deterioration of creditworthiness. We especially examine the decisions and statements of the Commission and the Council of Economic and Finance Ministers. Analysing daily data through the 1999–2005 period with an ARMA-GARCH model, we find the Commission plays a decisive role in affecting investor evaluations, where its credibility-strengthening decisions decrease volatility and statements signalling a weakening of fiscal credibility spark uncertainty on financial markets. Our results stress the importance of creating credible fiscal institutions that preserve sovereign creditworthiness within the euro area.

A spectroscopic and molecular dynamics simulation approach towards the stabilizing effect of ammonium-based ionic liquids on bovine serum albumin

2017 ◽  
Vol 41 (19) ◽  
pp. 10712-10722 ◽  
Author(s):  
Lakkoji Satish ◽  
Sabera Millan ◽  
Krishnendu Bera ◽  
Sujata Mohapatra ◽  
Harekrushna Sahoo
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Bovine Serum ◽  
Dynamics Simulation ◽  
Thermal Unfolding ◽  
Simulation Approach ◽  
Stabilizing Effect ◽  
Theoretical Evidence

Experimental and theoretical evidence in support of the stabilizing effect of ammonium-based ionic liquids on thermal unfolding/refolding of bovine serum albumin is provided in this article.

scholarly journals Effect of Potato Pulp Pectic Polysaccharide on the Stability of Acidified Milk Drinks

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5632
Author(s):  
Weixuan Sun ◽  
Wenhan Yang ◽  
Yuxue Zheng ◽  
Huiling Zhang ◽  
Haitian Fang ◽  
...  
Keyword(s):  
Particle Size ◽  
Zeta Potential ◽  
Neutral Sugar ◽  
Lower Serum ◽  
Pectic Polysaccharide ◽  
Potato Pulp ◽  
Lower Viscosity ◽  
Stabilizing Effect ◽  
New Ideas ◽  
The Stability

In order to broaden the application of potato pulp pectic polysaccharide (PPP) in stabilizing acidified milk drinks (AMDs) and investigate the stabilizing effect and physical properties of AMDs prepared with PPP, a comparative study was made among PPP, commercial high methoxyl pectin (HMP) and low methoxyl pectin (LMP). The zeta potential, rheology, particle size and serum separation of AMDs were evaluated after preparing with PPP, HMP and LMP, respectively. Results indicated that PPP led to lower serum separation than LMP (14.65% for AMDs prepared with 0.5% PPP compared to 25.05% for AMDs prepared with 0.5% LMP), but still higher than HMP (9.09% for AMDs prepared with 0.5% HMP). However, narrower particle size distribution and lower viscosity of AMDs was achieved by PPP than by LMP and HMP. PPP can electrostatically adsorb on the surface of casein and its abundant neutral sugar side chains would provide steric hindrance to prevent casein flocculation in AMDs. Our results might provide some new ideas for the application of PPP in improving the stability of AMDs.

Religious Regulation in Autocracies

2019 ◽  
Author(s):  
Lawrence C. Reardon
Keyword(s):  
Theoretical Approach ◽  
The State ◽  
Religious Organizations ◽  
Communist Leader ◽  
Power Centers ◽  
The Stability ◽  
Competing Power

Unlike democracies, the stability and longevity of autocracies are solely dependent on the ability of the paramount leader to maintain and wield power effectively. Whether the autocracy is composed of an absolute monarch or a supreme authoritarian, religious, military, fascist, or communist leader, the autocrat strengthens legitimacy by controlling competing power centers within the state. Autocrats are both envious and fearful of organized religion’s ability to mobilize the citizenry. Whether dealing with large religious organizations or organized religious believers, autocrats can choose to implement negative religious regulations to control or eliminate foreign and domestic religious threats, positive religious regulations to co-opt religious powers, or transformative religious regulations to create new organizations that consolidate and maintain autocratic rule. Adopting an interest-based theoretical approach, the autocratic religious regulations of four countries (China, England, Italy, and Japan) are divided into three categories (negative, positive, and transformative religious regulations). Autocrats within the four countries adopted formal regulations to consolidate their hegemonic control over societal forces within and outside the state.

scholarly journals Multilayered stable 2D nano-sheets of Ti2NTx MXene: synthesis, characterization, and anticancer activity

2019 ◽  
Vol 17 (1) ◽  
Author(s):  
A. Szuplewska ◽  
A. Rozmysłowska-Wojciechowska ◽  
S. Poźniak ◽  
T. Wojciechowski ◽  
M. Birowska ◽  
...  
Keyword(s):  
Biological Activity ◽  
Mammary Epithelial Cells ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
Reactive Oxygen ◽  
Decisive Role ◽  
Max Phase ◽  
Mechanisms Of Toxicity ◽  
Biological Studies

Abstract Background The biological activity of MXenes has been studied for several years because of their potential biomedical applications; however, investigations have so far been limited to 2D titanium carbides. Although monolayered Ti2NTx MXene has been expected to have biological activity, experimental studies revealed significant difficulties due to obstacles to its synthesis, its low stability and its susceptibility to oxidation and decomposition. Results In this paper, we report our theoretical calculations showing the higher likelihood of forming multilayered Ti2NTx structures during the preparation process in comparison to single-layered structures. As a result of our experimental work, we successfully synthesized multilayered Ti2NTx MXene that was suitable for biological studies by the etching of the Ti2AlN MAX phase and further delamination. The biocompatibility of Ti2NTx MXene was evaluated in vitro towards human skin malignant melanoma cells, human immortalized keratinocytes, human breast cancer cells, and normal human mammary epithelial cells. Additionally, the potential mode of action of 2D Ti2NTx was investigated using reactive oxygen tests as well as SEM observations. Our results indicated that multilayered 2D sheets of Ti2NTx showed higher toxicity towards cancerous cell lines in comparison to normal ones. The decrease in cell viabilities was dose-dependent. The generation of reactive oxygen species as well as the internalization of the 2D sheets play a decisive role in the mechanisms of toxicity. Conclusions We have shown that 2D Ti2NTx in the form of multilayered nanoflakes exhibits fair stability and can be used for in vitro studies. These results show promise for its future applications in biotechnology and nanomedicine.

Sign in / Sign up

Export Citation Format

Share Document