scholarly journals A Review of Recent Developments in Molecular Dynamics Simulations of the Photoelectrochemical Water Splitting Process

Catalysts ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 807
Author(s):  
Nicolae Goga ◽  
Leonhard Mayrhofer ◽  
Ionut Tranca ◽  
Silvia Nedea ◽  
Koen Heijmans ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water Splitting ◽  
State Of The Art ◽  
Special Focus ◽  
Semiconductor Interfaces ◽  
Current State ◽  
Recent Developments ◽  
Dynamics Simulations ◽  
Photoelectrochemical Hydrogen Production ◽  
Splitting Process

In this review, we provide a short overview of the Molecular Dynamics (MD) method and how it can be used to model the water splitting process in photoelectrochemical hydrogen production. We cover classical non-reactive and reactive MD techniques as well as multiscale extensions combining classical MD with quantum chemical and continuum methods. Selected examples of MD investigations of various aqueous semiconductor interfaces with a special focus on TiO2 are discussed. Finally, we identify gaps in the current state-of-the-art where further developments will be needed for better utilization of MD techniques in the field of water splitting.

Reaction probability and kinetics of water splitting on the penta-NiAs2 monolayer from an ab initio molecular dynamics investigation

2020 ◽  
Vol 22 (32) ◽  
pp. 18149-18154
Author(s):  
Thi H. Ho ◽  
Hieu C. Dong ◽  
Viet Q Bui ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Splitting ◽  
Ab Initio Molecular Dynamics ◽  
Reaction Probability ◽  
Dynamics Simulations ◽  
Kinetics Of ◽  
Splitting Process

The reaction probability and kinetics of the water splitting process on the penta-NiAs2 monolayer are studied using ab initio molecular dynamics simulations.

Recent developments in pharmacotherapy for hypertriglyceridemia: what’s the current state of the art?

2019 ◽  
Vol 21 (1) ◽  
pp. 107-120 ◽  
Author(s):  
Matilda Florentin ◽  
Michael S Kostapanos ◽  
Panagiotis Anagnostis ◽  
George Liamis
Keyword(s):  
State Of The Art ◽  
Current State ◽  
Recent Developments

scholarly journals Exploring Dynamics and Structure of Biomolecules, Cryoprotectants, and Water Using Molecular Dynamics Simulations: Implications for Biostabilization and Biopreservation

2019 ◽  
Vol 21 (1) ◽  
pp. 1-31 ◽  
Author(s):  
Lindong Weng ◽  
Shannon L. Stott ◽  
Mehmet Toner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Motion ◽  
State Of The Art ◽  
Level Structure ◽  
Cost Effective ◽  
Atomic Level ◽  
Computational Research ◽  
Dynamics Simulations ◽  
Biological Entities

Successful stabilization and preservation of biological materials often utilize low temperatures and dehydration to arrest molecular motion. Cryoprotectants are routinely employed to help the biological entities survive the physicochemical and mechanical stresses induced by cold or dryness. Molecular interactions between biomolecules, cryoprotectants, and water fundamentally determine the outcomes of preservation. The optimization of assays using the empirical approach is often limited in structural and temporal resolution, whereas classical molecular dynamics simulations can provide a cost-effective glimpse into the atomic-level structure and interaction of individual molecules that dictate macroscopic behavior. Computational research on biomolecules, cryoprotectants, and water has provided invaluable insights into the development of new cryoprotectants and the optimization of preservation methods. We describe the rapidly evolving state of the art of molecular simulations of these complex systems, summarize the molecular-scale protective and stabilizing mechanisms, and discuss the challenges that motivate continued innovation in this field.

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

2018 ◽  
Vol 20 (18) ◽  
pp. 13075-13083 ◽  
Author(s):  
Yasuyuki Yokota ◽  
Hiroo Miyamoto ◽  
Akihito Imanishi ◽  
Jun Takeya ◽  
Kouji Inagaki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductors ◽  
Organic Semiconductor ◽  
Dynamic Properties ◽  
Semiconductor Interfaces ◽  
Dynamics Simulations

Structural and dynamic properties of an ionic liquid are compared on several organic semiconductors.

A physiome standards-based model publication paradigm

2009 ◽  
Vol 367 (1895) ◽  
pp. 1823-1844 ◽  
Author(s):  
David P. Nickerson ◽  
Martin L. Buist
Keyword(s):  
Mathematical Models ◽  
State Of The Art ◽  
Web Browsers ◽  
New Paradigm ◽  
Broadband Internet ◽  
Cellular Electrophysiology ◽  
Current State ◽  
Recent Developments ◽  
Systems Biology Markup Language ◽  
Model Publication

In this era of widespread broadband Internet penetration and powerful Web browsers on most desktops, a shift in the publication paradigm for physiome-style models is envisaged. No longer will model authors simply submit an essentially textural description of the development and behaviour of their model. Rather, they will submit a complete working implementation of the model encoded and annotated according to the various standards adopted by the physiome project, accompanied by a traditional human-readable summary of the key scientific goals and outcomes of the work. While the final published, peer-reviewed article will look little different to the reader, in this new paradigm, both reviewers and readers will be able to interact with, use and extend the models in ways that are not currently possible. Here, we review recent developments that are laying the foundations for this new model publication paradigm. Initial developments have focused on the publication of mathematical models of cellular electrophysiology, using technology based on a CellML- or Systems Biology Markup Language (SBML)-encoded implementation of the mathematical models. Here, we review the current state of the art and what needs to be done before such a model publication becomes commonplace.

Modelling Nitrogen Deposition on a Local Scale—A Review of the Current State of the Art

2006 ◽  
Vol 3 (5) ◽  
pp. 317 ◽  
Author(s):  
Ole Hertel ◽  
Carsten Ambelas Skjøth ◽  
Per Løfstrøm ◽  
Camilla Geels ◽  
Lise Marie Frohn ◽  
...  
Keyword(s):  
Nitrogen Deposition ◽  
Environmental Assessment ◽  
State Of The Art ◽  
N Deposition ◽  
Model Systems ◽  
Special Focus ◽  
Ammonia Emissions ◽  
High Nitrogen ◽  
Current State ◽  
The Impact

Abstract. Local ammonia emissions from agricultural activities are often associated with high nitrogen deposition in the close vicinity of the sources. High nitrogen (N) inputs may significantly affect the local ecosystems. Over a longer term, high loads may change the composition of the ecosystems, leading to a general decrease in local biodiversity. In Europe there is currently a significant focus on the impact of atmospheric N load on local ecosystems among environmental managers and policy makers. Model tools designed for application in N deposition assessment and aimed for use in the regulation of anthropogenic nitrogen emissions are, therefore, under development in many European countries. The aim of this paper is to present a review of the current understanding and modelling parameterizations of atmospheric N deposition. A special focus is on the development of operational tools for use in environmental assessment and regulation related to agricultural ammonia emissions. For the often large number of environmental impact assessments needed to be carried out by local environmental managers there is, furthermore, a need for simple and fast model systems. These systems must capture the most important aspects of dispersion and deposition of N in the nearby environment of farms with animal production. The paper includes a discussion on the demands on the models applied in environmental assessment and regulation and how these demands are fulfilled in current state-of-the-art models.

Rational design of novel fluorescent analogues of cholesterol: a “step-by-step” computational study

2019 ◽  
Vol 21 (28) ◽  
pp. 15487-15503 ◽  
Author(s):  
Andrea Bonvicini ◽  
Peter Reinholdt ◽  
Vincent Tognetti ◽  
Laurent Joubert ◽  
Daniel Wüstner ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical ◽  
Rational Design ◽  
State Of The Art ◽  
Computational Study ◽  
Dynamics Simulations ◽  
Fluorescent Analogues

State-of-the-art quantum chemical and molecular dynamics simulations are used as guidelines in design of novel fluorescent analogues of cholesterol.

scholarly journals Sideline Concussion Assessment: The Current State of the Art

Neurosurgery ◽  
2020 ◽  
Vol 87 (3) ◽  
pp. 466-475 ◽  
Author(s):  
John K Yue ◽  
Ryan R L Phelps ◽  
Ankush Chandra ◽  
Ethan A Winkler ◽  
Geoffrey T Manley ◽  
...  
Keyword(s):  
Assessment Tool ◽  
State Of The Art ◽  
Wide Spectrum ◽  
Saccadic Eye Movements ◽  
Assessment Tools ◽  
Healthcare Personnel ◽  
Special Focus ◽  
Current State ◽  
Evaluation Instruments ◽  
Near Term

Abstract More than 200 million American adults and children participate in organized physical activity. Growing awareness has highlighted that concussion, especially when repeated, may be associated with prolonged neurological, cognitive, and/or neuropsychiatric sequelae. Objective diagnosis of concussion remains challenging. Although some concussion symptoms may be apparent even to nonmedical observers, diagnosis and removal from play for evaluation depend on validated assessment tools and trained, vigilant healthcare personnel. Over the past 2 decades, sideline concussion measures have undergone significant revision and augmentation to become more comprehensive batteries in order to detect a wide spectrum of symptomatology, eg, neurocognitive function, postconcussive symptoms, gait/balance, and saccadic eye movements. This review summarizes the current state-of-the-art concussion evaluation instruments, ranging from the Sports Concussion Assessment Tool (SCAT) and tools that may enhance concussion detection, to near-term blood-based biomarkers and emerging technology (eg, head impact sensors, vestibulo-ocular/eye-tracking, and mobile applications). Special focus is directed at feasibility, utility, generalizability, and challenges to implementation of each measure on-field and on the sidelines. This review finds that few instruments beyond the SCAT provide guidance for removal from play, and establishing thresholds for concussion detection and removal from play in qualification/validation of future instruments is of high importance. Integration of emerging sideline concussion evaluation tools should be supported by resources and education to athletes, caregivers, athletic staff, and medical professionals for standardized administration as well as triage, referral, and prevention strategies. It should be noted that concussion evaluation instruments are used to assist the clinician in sideline diagnosis, and no single test can diagnose concussion as a standalone investigation.

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