Advertisement

Topics

Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties.

08:00 EDT 22nd March 2019 | BioPortfolio

Summary of "Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties."

In molecular mechanochemistry, the chemical properties of a reactant system are modified through the absorption of mechanical energy at the single molecular level, as opposed to thermochemistry (heat), electrochemistry (electrical current) and photochemistry (light). In this proof-of-concept paper, we present a theoretical approach to rationalize and predict the change in chemical properties and concepts when an external stretching force, Fext, is applied to a chemical bond. By considering perturbations to the total molecular energy due to Fext, a series of mechanochemical response indices are obtained within the framework of conceptual density functional theory (DFT). Trends in these indices monitoring the change in hardness and electrophilicity among others, were rationalized for a number of diatomic molecules in terms of the ground-state geometry and the frontier molecular orbitals of the molecule. Finally, we present a set of rules that can be easily adopted for polyatomic molecules to predict the changing chemical reactivity of single molecules when subjected to an external force.

Affiliation

Journal Details

This article was published in the following journal.

Name: Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Pages:

Links

DeepDyve research library

PubMed Articles [15053 Associated PubMed Articles listed on BioPortfolio]

A Conceptual Framework and Pilot Study for Examining Telemedicine Satisfaction Research.

Stakeholder satisfaction is often considered a key to the success of telemedicine systems. However, it can be difficult to understand and compare satisfaction evaluations because of variations in repo...

Polarization of Myosin II Refines Tissue Material Properties to Buffer Mechanical Stress.

As tissues develop, they are subjected to a variety of mechanical forces. Some of these forces are instrumental in the development of tissues, while others can result in tissue damage. Despite our ext...

Understanding arithmetic concepts: The role of domain-specific and domain-general skills.

A large body of research has identified cognitive skills associated with overall mathematics achievement, focusing primarily on identifying associates of procedural skills. Conceptual understanding, h...

Mechanical properties, physiological behavior and function of aponeurosis and tendon.

During human movement, the muscle and tendinous structures interact as a mechanical system in which forces are generated and transmitted to the bone, and energy is stored and released to optimize func...

Photoreactivity Control Mediated by Molecular Force-Probes in Stilbene.

We report theoretical and experimental evidences showing that photochemical reactivity of a chromophore can be modified by applying mechanical forces via molecular force-probes. This mechanical action...

Clinical Trials [4740 Associated Clinical Trials listed on BioPortfolio]

Comparison Between Injection Molded PEEK Framework and Cobalt Chromium Framework Removable Partial Dentures Regarding Biting Force

This study is aiming to evaluate the biting force of polyetheretherketone (PEEK) framework partial dentures compared to that of cobalt-chromium ones in mandibular Kennedy class I edentulou...

Lower Limb Mechanical Characteristics: Effect on Running Mechanics and Energetics

Inter-individual variability in energetic cost of running may be partly explained by lower limbs mechanical characteristics. The transposition of muscle mechanical model with two component...

Comparison Between Injection Molded PEEK Framework and Cobalt Chromium Framework in Removable Partial Denture Regarding Retention

This study is aiming to evaluate the retentive forces in PEEK framework RPD compared to Cobalt-Chrome framework RPD during attachment/detachment cycles in mandibular kennedy class I edentu...

Quantification of Distribution of the Mass Center for a Controlled Force Platform Reaction to the Ground

This study developed a controlled soil reaction force platform that provided controlled mechanical stimuli to quantify the distribution of the center of mass as a function of the angular v...

Diaphragmatic Rapid Shallow Breathing Index for Predicting Weaning Outcome From Mechanical Ventilation

Predicting successful discontinuation from mechanical ventilation has been a focus of interest to all critical care physicians . Various weaning indices have been investigated to optimize ...

Medical and Biotech [MESH] Definitions

Any method of artificial breathing that employs mechanical or non-mechanical means to force the air into and out of the lungs. Artificial respiration or ventilation is used in individuals who have stopped breathing or have RESPIRATORY INSUFFICIENCY to increase their intake of oxygen (O2) and excretion of carbon dioxide (CO2).

The behaviors of materials under force.

The properties and processes of materials that affect their behavior under force.

Non-invasive imaging methods based on the mechanical response of an object to a vibrational or impulsive force. It is used for determining the viscoelastic properties of tissue, and thereby differentiating soft from hard inclusions in tissue such as microcalcifications, and some cancer lesions. Most techniques use ultrasound to create the images - eliciting the response with an ultrasonic radiation force and/or recording displacements of the tissue by Doppler ultrasonography.

Rupture of bacterial cells due to mechanical force, chemical action, or the lytic growth of BACTERIOPHAGES.

Advertisement
Quick Search
Advertisement
Advertisement

 


DeepDyve research library

Searches Linking to this Article