Results 41 to 50 of about 705,406 (173)

A correlation for the second interaction virial coefficients and enhancement factors for moist air

, 1975
Experimental measurements of the enhancement factors for mixtures of water vapor and CO2-free air have been made at -20, -10, and +70 C. The results, coupled with previous experimental enhancement data, have been used to calculate the second interaction ...
Hyland, R.W.
core   +1 more source

Virial coefficients and demixing in the Asakura–Oosawa model [PDF]

, 2015
© 2015 AIP Publishing LLC. M.L.H., A.S., and S.B.Y. acknowledge the financial support of the Spanish Government through Grant No. FIS2013-42840-P and the Junta de Extremadura (Spain) through Grant No. GR10158 (partially financed by FEDER funds).
López de Haro, Mariano, Mariano López de Haro, Carlos F. Tejero, Andrés Santos, Yuste, Santos B., Franz Saija, Santos, Andrés, Fiumara, Giacomo, Giacomo Fiumara, Santos B. Yuste, Fernández Tejero, Carlos, Saija, Franz   +11 more
core   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Thermodynamic Fluid Equations-of-State

Entropy, 2018
As experimental measurements of thermodynamic properties have improved in accuracy, to five or six figures, over the decades, cubic equations that are widely used for modern thermodynamic fluid property data banks require ever-increasing numbers of terms
Leslie V. Woodcock
doaj   +1 more source

Morse oscillator equation of state: An integral equation theory based with virial expansion and compressibility terms

Heliyon, 2022
A number of interaction energy types are employed in the vibrations studies, especially in the spectroscopic analysis, such as the harmonic oscillator and Morse oscillator.
Marwan Al-Raeei
doaj   +1 more source

Multiscale and Multi‐Timestep Switching of Multiple Machine Learning Force Fields for Artificial Intelligence‐Driven Materials Simulations

Advanced Intelligent Discovery, EarlyView.
Deep Potential model switching accelerates molecular dynamics by using a faster 4 Å model for most timesteps and periodically applying a high‐accuracy 6 Å model. Validation on solid TiO2 and liquid PEG shows preserved RDF correlations and stable NPT behavior, while NVE energy‐drift analyses identify cases requiring additional validation.
Ryuya Kanda, Megumu Yamazaki, Yuta Yoshimoto, Shintaro Izumi, Atsuki Inoue, Hiroshi Kawaguchi, Yasufumi Sakai   +6 more
wiley   +1 more source

Particle Projection Using a Complex Langevin Method

EPJ Web of Conferences, 2018
Using complex stochastic quantization, we implement a particle-number projection technique on the partition function of spin-1/2 fermions at finite temperature on the lattice.
Shill Christopher R., Drut Joaquín E.
doaj   +1 more source

Comparison of Neural Network and Empirical Models for Prediction of Second Virial Coefficients for Gases [PDF]

, 2012
In the paper, two tools are used for estimation of second virial coefficient for gases and the obtained results are compared with the experimental data.
Oreški, S.
core   +1 more source

Objectives and Key Results–Driven Multiagent Framework for Mechanical Design and Simulation

Advanced Intelligent Systems, EarlyView.
Objectives and key results (OKR)‐agent, an OKR‐driven multiagent framework, turns a plain‐language engineering goal into completed mechanical simulations. Three peer agents—supervisor, modeler, and simulator—share a compact board of OKR and coordinate external molecular dynamics (MD) and finite‐element solvers through a standardized tool interface. The
Jie Tian, Lin Pang, Jixin Hou, Xiao Sun, James Jaraczewski, Xianyan Chen, Kenan Song, Xiaoming Zhai, Tianming Liu, Keke Tang, Xianqiao Wang   +10 more
wiley   +1 more source

Methodological guidelines for the characterization of polysaccharide helical structures

Food Biomacromolecules, EarlyView.
Abstract Polysaccharide chain conformation is a critical determinant of their physicochemical and biological properties; however, reliable identification remains a significant challenge due to the inconsistent structural evidence yielded by conventional analytical techniques.
Yixuan Wu, Shudan Luo, Meifang Zhong, Yinle Cai, Yinshu Li, Xu Lu   +5 more
wiley   +1 more source