Article
Biochemistry & Molecular Biology
Tomas Nemec
Summary: Nucleation rates for droplet formation in water vapor were measured using molecular dynamics simulations. The results showed that the measured rates were roughly in agreement with the predictions of classical nucleation theory.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Thermodynamics
Jiang Bian, Dan Guo, Yuxuan Li, Weihua Cai, Yihuai Hua, Xuewen Cao
Summary: This study elucidates the nucleation and growth pathways of methane and analyzes the influence mechanisms of initial conditions on nucleation thermodynamics and kinetics using molecular dynamics simulations. The findings show that a system with a controlled carrier gas temperature is more consistent with the actual condensation process, and higher pressures and lower cooling temperatures result in higher nucleation rates and liquefaction degrees of methane.
Article
Chemistry, Physical
Raymond Weldon, Feng Wang
Summary: This study investigates two methods to convert flexible models into rigid models. The rigid model can be created based on the Model's Geometry (MG) without molecular interaction or the ensemble averaged geometry (EG) under specific thermodynamic conditions. While the MG model is more straightforward, it has relatively poor performance compared to the EG model, which behaves similarly to the corresponding flexible model (FL model) and agrees better with experiments. The difference between the EG and FL models is mainly due to flexibility, and the MG and EG models have different dipole moments in the condensed phase.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sarwar Hussain, Amir Haji-Akbari
Summary: This study proposes a heuristic method to detect finite size artifacts in molecular simulations of nucleation by examining the extension of critical nuclei and the thermodynamic and structural properties of the inter-image liquid. The effectiveness of this method is verified in the Lennard-Jones liquid, and it is found that the prevalence of spanning critical nuclei is the primary indicator of finite size artifacts.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shuang Luo, Yakang Jin, Ran Tao, Haiyang Li, Chu Li, Jun Wang, Zhigang Li
Summary: This study investigates the microscopic mechanism of ion rejection during the freezing of aqueous NaCl solutions through molecular dynamics simulations, finding that the rejection of ions by ice is determined by the competition between energy barrier at the ice-water interface and thermal effects. The ion rejection rate increases with temperature, and Na+ is rejected at a higher rate than Cl- due to differences in hydration energy. The role of temperature in freeze desalination applications of ion rejection is also discussed.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Ignacio Sanchez-Burgos, Andres R. Tejedor, Carlos Vega, Maria M. Conde, Eduardo Sanz, Jorge Ramirez, J. O. R. G. E. R. Espinosa
Summary: This work investigates the nucleation rates of water under various supercooling conditions using computer simulations. The study compares two different water models and finds that the TIP4P/ICE model provides more accurate predictions of nucleation rates compared to the mW model.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Chu Li, Zhuo Liu, Eshani C. Goonetilleke, Xuhui Huang
Summary: The study uses Markov State Models and transition path theory to elucidate the ensemble pathways of heterogeneous ice nucleation. The results reveal that classical one-step and non-classical two-step nucleation pathways can co-exist at specific temperatures, with favorable conditions for the non-classical pathway. Insights into the mechanisms of heterogeneous ice nucleation are provided, shedding light on rational designs for controlling crystallization processes.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Sarwar Hussain, Amir Haji-Akbari
Summary: Computational studies of crystal nucleation can be influenced by finite size effects, affecting the composition and rates of nucleation. Depending on the size of the model ice nucleating particles (INPs), different regimes of rate dependence on INP dimension can be identified.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Cintia P. Lamas, Carlos Vega, Eva G. Noya, Eduardo Sanz
Summary: The formation of vapor bubbles in a metastable liquid, known as cavitation, has attracted much attention due to its practical implications. Different experimental strategies and theoretical analyses have been employed to measure and predict the cavitation line of liquid water. In this study, molecular simulations were used to fill the gap in understanding the cavitation rate dependence on pressure and temperature. The results revealed a comprehensive view of the water cavitation phenomenon and provided an efficient strategy for further investigation.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Mahabir Prasafd, Niall J. English, Somendra Nath Chakraborty
Summary: The asymmetry of donor-acceptor hydrogen bonds in liquid water is observed through molecular dynamics simulation, with one bond strengthening within donors/acceptors as temperature increases. This asymmetry is present among donors/acceptors but absent in the strongest donor-acceptor pair, highlighting the limitations of using a non-polarisable water model to capture hydrogen bond asymmetry in liquid water.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
David Celny, Martin Klima, Jiri Kolafa
Summary: The study introduces a molecular dynamics implementation on graphics processing units for simulating model particles in atmospheric aerosols. While sufficiently sized clusters can be reproduced, the experimentally observed irregularly shaped clusters cannot be simulated.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Mahabir Prasad, Somendra Nath Chakraborty
Summary: The structure and dynamics of liquid water at 1 GPa and temperatures ranging from 300-230 K were investigated using molecular dynamics simulations of the TIP4P/2005 water model. The study revealed proportions of hydrogen bonded water molecules and average local coordination numbers were temperature-dependent. Additionally, similarities between high pressure liquid water and ice V were noted, along with an increase in intensities of bending and stretching modes as temperature decreased.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Geochemistry & Geophysics
Alfred J. Wilson, Dario Alfe, Andrew M. Walker, Christopher J. Davies
Summary: The formation of Earth's solid inner core is a significant event in the evolution of the deep Earth and the generation of the geomagnetic field. Previous studies have underestimated the cooling required for the inner core nucleation, leaving a gap in our understanding of deep Earth evolution. This paper explores untested iron-rich systems to better understand the nucleation process and provides new insights into the formation of Earth's inner core.
EARTH AND PLANETARY SCIENCE LETTERS
(2023)
Article
Chemistry, Physical
S. Blazquez, M. M. Conde, J. L. F. Abascal, C. Vega
Summary: This work presents an extension of the Madrid-2019 force field, which adds several ions and accurately describes the properties of aqueous solutions. The developed force field shows good agreement with experimental results and provides insights on the ion pair effects in electrolyte solutions.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Federica Lodesani, Maria Cristina Menziani, Shingo Urata, Alfonso Pedone
Summary: This study systematically investigates the effects of simulation conditions on crystallization in highly viscous systems and finds that bias factor and temperature are the most effective parameters. Moreover, temperature rescaling proves to be a reliable approach for recovering free energy surfaces at lower temperatures.
JOURNAL OF CHEMICAL PHYSICS
(2022)