Results 131 to 140 of about 1,994,057 (402)
Molecular Components and Molecular Modelling for Asphalt: A Review
Advanced Physics ResearchAsphalt is a complex, heterogeneous organic mixture increasingly used in modern pavement. With the rising traffic load and sustainable strategies, developing high‐performance asphalt materials becomes crucial, which relies on the understanding of the ...
Zhijin Wang +4 more
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Molecular Dynamics Simulation of High Density DNA Arrays
Computation, 2018 Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural ...
Rudolf Podgornik +2 more
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A Conjecture about Molecular Dynamics [PDF]
arXiv, 2006 An open problem in numerical analysis is to explain why molecular dynamics works. The difficulty is that numerical trajectories are only accurate for very short times, whereas the simulations are performed over long time intervals. It is believed that statistical information from these simulations is accurate, but no one has offered a rigourous proof ...
arxiv
Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.The ultraselective H2S detection of the ZIF‐L/SnS2 heterostructure is demonstrated. The introduction of 2‐dimensional (2D) breathable ZIF‐L results in a substantial increase in H2S selectivity attributable to the molecular sieving effect, which impedes the permeation of gases with large kinetic diameters and high polarity.
Soo Min Lee +7 more
wiley +1 more source
MDverse, shedding light on the dark matter of molecular dynamics simulations
eLifeThe rise of open science and the absence of a global dedicated data repository for molecular dynamics (MD) simulations has led to the accumulation of MD files in generalist data repositories, constituting the dark matter of MD — data that is technically ...
Johanna KS Tiemann +11 more
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Parallel-in-time molecular-dynamics simulations
Physical Review E, 2002 While there have been many progress in the field of multiscale simulations in the space domain, in particular, due to efficient parallelization techniques, much less is known in the way to perform similar approaches in the time domain. In this paper we show on two examples that, provided we can describe in a rough but still accurate way the system ...
Baffico, Leonardo +4 more
openaire +6 more sources
Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.This study reveals that higher shell S coordination can effectively modulate the spin state of FeN4 site via long‐range electronic interactions, giving rise to the oriented generation of singlet oxygen from peroxymonosulfate activation. Abstract Precise manipulation of coordination structure of single‐atom sites and establishment of schematic ...
Liang Zhang +8 more
wiley +1 more source
Molecular dynamics simulation of a two-dimensional system
Iranian Journal of Physics Research, 2001 The study of a two-dimensional (2-D) system started nearly half a century ago when Peierls and Landau showed the lack of long range translational order in a two-dimensional solid.
S. M. Huseini, S. M. Amini
doaj