Computational chemistry from the perspective of numerical analysis

Acta Numerica ◽  
2005 ◽  
Vol 14 ◽  
pp. 363-444 ◽  
Author(s):  
Claude Le Bris
Keyword(s):  
Numerical Analysis ◽  
Numerical Simulations ◽  
Computational Chemistry ◽  
Mathematical Analysis ◽  
New Methods ◽  
Recent Developments ◽  
Open Issues

We present the field of computational chemistry from the standpoint of numerical analysis. We introduce the most commonly used models and comment on their applicability. We briefly outline the results of mathematical analysis and then mostly concentrate on the main issues raised by numerical simulations. A special emphasis is laid on recent results in numerical analysis, recent developments of new methods and challenging open issues.

Green Synthesized Nanomaterials as Theranostic Platforms for Cancer Treatment: Principles, Challenges and the Road Ahead

2019 ◽  
Vol 26 (8) ◽  
pp. 1311-1327 ◽  
Author(s):  
Pala Rajasekharreddy ◽  
Chao Huang ◽  
Siddhardha Busi ◽  
Jobina Rajkumari ◽  
Ming-Hong Tai ◽  
...  
Keyword(s):  
Nanoparticle Synthesis ◽  
Research Field ◽  
Synthesis Methods ◽  
Synthetic Approach ◽  
Future Directions ◽  
The Road ◽  
New Methods ◽  
Recent Developments ◽  
Theranostic Applications ◽  
Insight Into

With the emergence of nanotechnology, new methods have been developed for engineering various nanoparticles for biomedical applications. Nanotheranostics is a burgeoning research field with tremendous prospects for the improvement of diagnosis and treatment of various cancers. However, the development of biocompatible and efficient drug/gene delivery theranostic systems still remains a challenge. Green synthetic approach of nanoparticles with low capital and operating expenses, reduced environmental pollution and better biocompatibility and stability is a latest and novel field, which is advantageous over chemical or physical nanoparticle synthesis methods. In this article, we summarize the recent research progresses related to green synthesized nanoparticles for cancer theranostic applications, and we also conclude with a look at the current challenges and insight into the future directions based on recent developments in these areas.

Dynamics of a Supported Cylinder in Axial Flow

2011 ◽  
Vol 99-100 ◽  
pp. 1059-1062
Author(s):  
Ji Duo Jin ◽  
Ning Li ◽  
Zhao Hong Qin
Keyword(s):  
Nonlinear Dynamics ◽  
Numerical Analysis ◽  
Numerical Simulations ◽  
Nonlinear Model ◽  
Dynamical Behavior ◽  
Axial Flow ◽  
Viscous Force ◽  
Friction Drag ◽  
Flutter Instability ◽  
Nonlinear Force

The nonlinear dynamics are studied for a supported cylinder subjected to axial flow. A nonlinear model is presented for dynamics of the cylinder supported at both ends. The nonlinear terms considered here are the quadratic viscous force and the structural nonlinear force induced by the lateral motions of the cylinder. Using two-mode discretized equation, numerical simulations are carried out for the dynamical behavior of the cylinder to explain the flutter instability found in the experiment. The results of numerical analysis show that at certain value of flow velocity the system loses stability by divergence, and the new equilibrium (the buckled configuration) becomes unstable at higher flow leading to post-divergence flutter. The effect of the friction drag coefficients on the behavior of the system is investigated.

scholarly journals The Benefits of Smart Nanoparticles in Dental Applications

2021 ◽  
Vol 22 (5) ◽  
pp. 2585
Author(s):  
Silvia Vasiliu ◽  
Stefania Racovita ◽  
Ionela Aurica Gugoasa ◽  
Maria-Andreea Lungan ◽  
Marcel Popa ◽  
...  
Keyword(s):  
Metallic Nanoparticles ◽  
Periodontal Diseases ◽  
Dental Materials ◽  
Moisture Stress ◽  
New Methods ◽  
Strong Trend ◽  
Scientific World ◽  
Oral Environment ◽  
Recent Developments ◽  
Dental Applications

Dentistry, as a branch of medicine, has undergone continuous evolution over time. The scientific world has focused its attention on the development of new methods and materials with improved properties that meet the needs of patients. For this purpose, the replacement of so-called “passive” dental materials that do not interact with the oral environment with “smart/intelligent” materials that have the capability to change their shape, color, or size in response to an externally stimulus, such as the temperature, pH, light, moisture, stress, electric or magnetic fields, and chemical compounds, has received much attention in recent years. A strong trend in dental applications is to apply nanotechnology and smart nanomaterials such as nanoclays, nanofibers, nanocomposites, nanobubbles, nanocapsules, solid-lipid nanoparticles, nanospheres, metallic nanoparticles, nanotubes, and nanocrystals. Among the nanomaterials, the smart nanoparticles present several advantages compared to other materials, creating the possibility to use them in various dental applications, including preventive dentistry, endodontics, restoration, and periodontal diseases. This review is focused on the recent developments and dental applications (drug delivery systems and restoration materials) of smart nanoparticles.

Numerical Analysis of Non-Radial Blading in a Low Speed and Low Pressure Turbine for Electric Turbocompounding Applications

2021 ◽  
Author(s):  
Eva Alvarez-Regueiro ◽  
Esperanza Barrera-Medrano ◽  
Ricardo Martinez-Botas ◽  
Srithar Rajoo
Keyword(s):  
Numerical Analysis ◽  
Numerical Simulations ◽  
Thermal Stresses ◽  
Waste Heat ◽  
Pressure Ratio ◽  
Low Pressure ◽  
Turbine Rotor ◽  
Operating Conditions ◽  
Blade Angle ◽  
Low Speed

Abstract This paper presents a CFD-based numerical analysis on the potential benefits of non-radial blading turbine for low speed-low pressure applications. Electric turbocompounding is a waste heat recovery technology consisting of a turbine coupled to a generator that transforms the energy left over in the engine exhaust gases, which is typically found at low pressure, into electricity. Turbines designed to operate at low specific speed are ideal for these applications since the peak efficiency occurs at lower pressure ratios than conventional high speed turbines. The baseline design consisted of a vaneless radial fibre turbine, operating at 1.2 pressure ratio and 28,000rpm. Experimental low temperature tests were carried out with the baseline radial blading turbine at nominal, lower and higher pressure ratio operating conditions to validate numerical simulations. The baseline turbine incidence angle effect was studied and positive inlet blade angle impact was assessed in the current paper. Four different turbine rotor designs of 20, 30, 40 and 50° of positive inlet blade angle are presented, with the aim to reduce the losses associated to positive incidence, specially at midspan. The volute domain was included in all CFD calculations to take into account the volute-rotor interactions. The results obtained from numerical simulations of the modified designs were compared with those from the baseline turbine rotor at design and off-design conditions. Total-to-static efficiency improved in all the non-radial blading designs at all operating points considered, by maximum of 1.5% at design conditions and 5% at off-design conditions, particularly at low pressure ratio. As non-radial fibre blading may be susceptible to high centrifugal and thermal stresses, a structural analysis was performed to assess the feasibility of each design. Most of non-radial blading designs showed acceptable levels of stress and deformation.

scholarly journals Massive Black Hole Binaries: Dynamical Evolution and Observational Signatures

2012 ◽  
Vol 2012 ◽  
pp. 1-14 ◽  
Author(s):  
M. Dotti ◽  
A. Sesana ◽  
R. Decarli
Keyword(s):  
Black Hole ◽  
Galaxy Formation ◽  
Dynamical Evolution ◽  
Wave Spectra ◽  
Galaxy Mergers ◽  
Massive Black Hole ◽  
Theoretical Understanding ◽  
Black Hole Binaries ◽  
Recent Developments ◽  
Open Issues

The study of the dynamical evolution of massive black hole pairs in mergers is crucial in the context of a hierarchical galaxy formation scenario. The timescales for the formation and the coalescence of black hole binaries are still poorly constrained, resulting in large uncertainties in the expected rate of massive black hole binaries detectable in the electromagnetic and gravitational wave spectra. Here, we review the current theoretical understanding of the black hole pairing in galaxy mergers, with a particular attention to recent developments and open issues. We conclude with a review of the expected observational signatures of massive binaries and of the candidates discussed in literature to date.

Organic Synthesis

2017 ◽  
Author(s):  
Douglass F. Taber ◽  
Tristan Lambert
Keyword(s):  
Organic Synthesis ◽  
State Of The Art ◽  
Research Area ◽  
Organic Transformations ◽  
The Past ◽  
Catalytic Asymmetric Synthesis ◽  
New Methods ◽  
Recent Developments ◽  
Enantioselective Epoxidation ◽  
To Come

Organic synthesis is a vibrant and rapidly evolving field; chemists can now cyclize alkenes directly onto enones. Like the first five books in this series, Organic Synthesis: State of the Art 2013-2015 will lead readers quickly to the most important recent developments in a research area. This series offers chemists a way to stay abreast of what's new and exciting in organic synthesis. The cumulative reaction/transformation index of 2013-2015 outlines all significant new organic transformations over the past twelve years. Future volumes will continue to come out every two years. The 2013-2015 volume features the best new methods in subspecialties such as C-O, C-N and C-C ring construction, catalytic asymmetric synthesis, selective C-H functionalization, and enantioselective epoxidation. This text consolidates two years of Douglass Taber's popular weekly online column, "Organic Chemistry Highlights" as featured on the organic-chemistry.org website and also features cumulative indices of all six volumes in this series, going back twelve years.

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