scholarly journals Molecular Simulations and Mechanistic Analysis of the Effect of CO2 Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene

2020 ◽  
Vol 53 (10) ◽  
pp. 3669-3689 ◽  
Author(s):  
Eleonora Ricci ◽  
Niki Vergadou ◽  
Georgios G. Vogiatzis ◽  
Maria Grazia De Angelis ◽  
Doros N. Theodorou
Keyword(s):  
Molecular Simulations ◽  
Local Dynamics ◽  
Co2 Sorption ◽  
Mechanistic Analysis ◽  
Atactic Polystyrene

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

CO2 sorption in uniaxially drawn atactic polystyrene

1986 ◽  
Vol 24 (8) ◽  
pp. 1805-1812 ◽  
Author(s):  
C. Carfagna ◽  
L. Nicodemo ◽  
L. Nicolais ◽  
G. Campanile
Keyword(s):  
Co2 Sorption ◽  
Atactic Polystyrene

A Donor Influenced by Local Dynamics

2016 ◽  
Vol 2 (1) ◽  
pp. 51-69 ◽  
Author(s):  
Setsuko Matsuzawa
Keyword(s):  
Poverty Alleviation ◽  
Rural Poverty ◽  
Unintended Consequences ◽  
Local Dynamics ◽  
Grant Program ◽  
Local Actors ◽  
Research Interviews ◽  
National Model ◽  
Management Project ◽  
Development Discourses

This article explores the relations between a foreign aid donor and local actors in the context of the dissemination of development discourses and practices in an authoritarian context. It addresses the question “To what extent may the local dynamics alter the original goals of a donor and lead to unintended consequences?” Based on archival research, interviews, and secondary literature, this case study examines the Yunnan Uplands Management Project (YUM) in 1990–95, the Ford Foundation's first grant program on rural poverty alleviation in China. While the Foundation did not attain its main goal of making YUM a national model for poverty alleviation, the local actors were able to use YUM to develop individual capacities and to build roles for themselves as development actors in the form of associations and nongovernmental organizations, resulting in further support from the Foundation. The study contributes to our understanding of donor-local actor dynamics by highlighting the gaps between the original goals of a donor and the perspectives and motivations of local actors. The study suggests that local dynamics may influence the goals of donors and the ways they seek to disseminate development discourses and practices to local actors, despite the common conception of donors as hegemonic or culturally imperialistic.

Split the Charge Difference in Two! a Rule of Thumb for Adding Proper Amounts of Ions in MD Simulations

2020 ◽  
Author(s):  
Matías R. Machado ◽  
Sergio Pantano
Keyword(s):  
Molecular Dynamics ◽  
Ionic Strength ◽  
Molecular Simulations ◽  
Md Simulations ◽  
Good Practices ◽  
Rule Of Thumb ◽  
Ionic Concentrations

<p> Despite the relevance of properly setting ionic concentrations in Molecular Dynamics (MD) simulations, methods or practical rules to set ionic strength are scarce and rarely documented. Based on a recently proposed thermodynamics method we provide an accurate rule of thumb to define the electrolytic content in simulation boxes. Extending the use of good practices in setting up MD systems is promptly needed to ensure reproducibility and consistency in molecular simulations.</p>

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

SHORT-TERM DYNAMICS OF THE ANAPA BAY-BAR SHORELINE

2017 ◽  
Author(s):  
Marina Krylenko ◽  
Marina Krylenko ◽  
Alexandr Aleynikov ◽  
Alexandr Aleynikov ◽  
Viacheslav Krylenko ◽  
...  
Keyword(s):  
Black Sea ◽  
Satellite Images ◽  
The Black Sea ◽  
Northwestern Part ◽  
Short Term ◽  
Shoreline Position ◽  
Local Dynamics ◽  
Average Displacement ◽  
Local Erosion

The Anapa bay-bar is located in the northwestern part of the Black Sea. With the goal in mind to determine the short-term dynamics of the Anapa bay-bar we analyzed satellite images from 2003 to the present. Depending on the hydro-lithodynamical situation the shoreline configuration during storm can vary from a rectilinear to sinusoidal forms. There are regions of local erosion or accumulation whose formation is related to the alongshore motion of sediments and dynamics of underwater bars. Comparison of the data on 1965 and 1966 showed that in this period the amplitude of the shoreline position was more than 20 m but average displacement of the shoreline for 13 months was only 0.8 m. This study showed that for the analysis of changes in the shoreline position is necessary to consider the configuration of the coastline at the time of each observation and the local dynamics.

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