Results 131 to 140 of about 1,164,562 (348)

Molecular Dynamics Simulation on Polymer Tribology: A Review

Lubricants
A profound comprehension of friction and wear mechanisms is essential for the design and development of high-performance polymeric materials for tribological application. However, it is difficult to deeply investigate the polymer friction process in situ
Tianqiang Yin, Guoqing Wang, Zhiyuan Guo, Yiling Pan, Jingfu Song, Qingjun Ding, Gai Zhao   +6 more
doaj   +1 more source

Influence of Geometric Design on Mechanical Performance of Auxetic Metastructure

Advanced Engineering Materials, EarlyView.
Strategic geometric reinforcement transforms auxetic performance. This study evaluates 3D‐printed arrowhead metastructures, revealing that a modified design with local ring reinforcement suppresses premature failure to achieve superior energy absorption and structural efficiency.
Muhammad Gulzari, Supharoek Sornsomrit, Muhammad Ayaz Akbar, Stephan Rudykh   +3 more
wiley   +1 more source

Unravelling guest dynamics in crystalline molecular organics using solid-state NMR and molecular dynamics simulation

Solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates of the pharmaceutical furosemide.
Paul, Hodgkinson, Songül, Guryel, Hannah, Kerr, Vasily, Oganesyan, William, Glossop, Lorna, Softley, Mark, Wilson, Valentina, Erastova, Ivana, Evans, Helen, Wickins   +9 more
core   +1 more source

Grain Refinement During Severe Plastic Deformation and Similitude of Subgrain Formation: A Molecular Dynamics Study

Advanced Engineering Materials, EarlyView.
Molecular dynamics is used to investigate structure refinement during severe plastic deformation. The results show similitude with experimental data. Molecular dynamics simulations of severe plastic deformation of monocrystalline and polycrystalline samples by multiaxial compression of aluminum are carried out.
Roberto B. Figueiredo
wiley   +1 more source

Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K

Ibn Al-Haitham Journal for Pure and Applied Sciences, 2017
  M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell ...
Y. I. Mohammed
doaj  

Molecular dynamics studies of anomalous transport in rarefied gas flows

, 2010
We investigate the thermodynamically non-equilibrium gas dynamics by measuring molecular free path distribution functions, inter-molecular collision rates and wall dependent mean free path (MFP) profiles using the molecular dynamics (MD) method.
Dongari, Nishanth, Zhang, Yonghao, Reese, Jason   +2 more
core  

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Modelling abrasive machining techniques using molecular dynamics

, 2008
The development of ultra–precision processes which can achieve nanometre surface finishes and tolerances is now a critical requirement for many applications in medical, electronics and energy industry.
Oluwajobi, Akinjide O., Chen, Xun
core  

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

Molecular Dynamics Simulation of Lipid Nanoparticles Encapsulating mRNA

Molecules
mRNA vaccines have shown great potential in responding to emerging infectious diseases, with their efficacy and stability largely dependent on the delivery vehicles—lipid nanoparticles (LNPs).
Zhigang Zhang, Dazhi Cheng, Wenqin Luo, Donling Hu, Tiantian Yang, Kaixuan Hu, Li Liang, Wei Liu, Jianping Hu   +8 more
doaj   +1 more source