Results 71 to 80 of about 81,085 (254)

Molecular Dynamics in a Grand Ensemble: Bergmann-Lebowitz model and Adaptive Resolution Simulation

, 2015
This article deals with the molecular dynamics simulation of open systems that can exchange energy and matter with a reservoir; the physics of the reservoir and its interactions with the system are described by the model introduced by Bergmann and ...
Agarwal, Animesh, Hartmann, Carsten, Site, Luigi Delle, Wang, Han, Zhu, Jinglong   +4 more
core   +1 more source

Planar Solid‐State Nanopores Toward Scalable Nanofluidic Integration Based on CMOS Technology

Advanced Engineering Materials, EarlyView.
We present a scalable silicon‐based fabrication strategy for planar solid‐state nanopores to enable their integration with complex nanofluidic systems. Prototype devices demonstrate normal voltage‐current characteristics, good noise performance, and appreciable streaming currents. Our CMOS‐compatible fabrication process offers precise geometric control
Ngan Hoang Pham, Chenyu Wen, Mohammad Hadi Khaksaran, Won‐Yong Lee, Javier Cruz, Klas Hjort, Dongping Wu, Shi‐Li Zhang   +7 more
wiley   +1 more source

Adaptive Resolution Simulation in Equilibrium and Beyond

, 2014
In this paper, we investigate the equilibrium statistical properties of both the force and potential interpolations of adaptive resolution simulation (AdResS) under the theoretical framework of grand-canonical like AdResS (GC-AdResS).
Agarwal, Animesh, Wang, Han
core   +1 more source

Modelling diffusion in crystals under high internal stress gradients [PDF]

, 2004
Diffusion of vacancies and impurities in metals is important in many processes occurring in structural materials. This diffusion often takes place in the presence of spatially rapidly varying stresses.
Curtin, W. A., Olmsted, David L., Phillips, Rob   +2 more
core   +1 more source

What Do Large Language Models Know About Materials?

Advanced Engineering Materials, EarlyView.
If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer, Thomas Wallmersperger, Gianaurelio Cuniberti   +2 more
wiley   +1 more source

Theoretical understanding of bio-interfaces/bio-surfaces by simulation: A mini review

Biosurface and Biotribology, 2016
Computer simulation has become an increasingly popular research method in materials science. In this review, we discuss the applications of computer simulation to surfaces and interfaces with different simulation methods.
Y.H. Tang, H.P. Zhang
doaj   +1 more source

Coarse Graining of Nonbonded Inter-particle Potentials Using Automatic Simplex Optimization to Fit Structural Properties

, 2000
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules.
Dirk Reith, Doruker P., Espanol P., Florian Müller-Plathe, Hendrik Meyer, Meyer H., Norrby P.-O., Oliver Biermann, Roland Faller, Soper A. K.   +9 more
core   +2 more sources

Mapping atomistic to coarse-grained polymer models using automatic simplex optimization to fit structural properties [PDF]

, 2000
We develop coarse-grained force fields for poly (vinyl alcohol) and poly (acrylic acid) oligomers. In both cases, one monomer is mapped onto a coarse-grained bead.
Reith, Dirk, Meyer, Hendrik, Mueller-Plathe, Florian   +2 more
core   +1 more source

A Compact Spin‐Coated Graphene UWB Antenna for Breast Tumor Detection

Advanced Engineering Materials, EarlyView.
A compact, spin‐coated graphene ultra‐wideband patch antenna designed for breast tumor detection, capable of distinguishing between malignant and benign tumors. This innovative antenna can serve as an effective initial screening tool, particularly in resource‐limited settings such as rural areas, where access to advanced medical equipment like MRI and ...
Raja Rashidul Hasan, Shuvra Saha, Sumit Hassan Eshan, Rinku Basak, Md. Nahian Al Subri Ivan, Ahmed Murtuza Saleque, Raja Tariqul Hasan Tusher, Sadia Zabin, Md. Abdur Rahman, Yuen Hong Tsang   +9 more
wiley   +1 more source

Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory

Nature Communications
An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets.
Daniel Schwalbe-Koda, Sebastien Hamel, Babak Sadigh, Fei Zhou, Vincenzo Lordi   +4 more
doaj   +1 more source