SIZE-DEPENDENT EFFECTS IN ATOMIC CLUSTERS

2020 ◽  
Author(s):  
A. S. Sharipov ◽  
◽  
B. I. Loukhovitski ◽  
Keyword(s):  
Binding Energy ◽  
Physical Properties ◽  
Size Dependence ◽  
Atomic Clusters ◽  
Energy Collision ◽  
Size Dependent

The size-dependence of different physical properties of atomic clusters (by the example of binding energy, collision diameter, and static isotropic polarizability) is discussed.

scholarly journals Energetic analysis of succinic acid in water droplets: insight into the size-dependent solubility of atmospheric nanoparticles

2021 ◽  
Author(s):  
Chuchu Chen ◽  
Xiaoxiang Wang ◽  
Kurt Binder ◽  
Mohammad Mehdi Ghahremanpour ◽  
David van der Spoel ◽  
...  
Keyword(s):  
Succinic Acid ◽  
Size Dependence ◽  
Volume Ratio ◽  
Size Dependent ◽  
Bulk Volume ◽  
Energetic Analysis ◽  
Entropic Effect ◽  
Dynamics Simulations ◽  
Enhanced Surface ◽  
Potential Of Mean Forces

Abstract. Size-dependent solubility is prevalent in atmospheric nanoparticles, but a molecular level understanding is still insufficient, especially for organic compounds. Here, we performed molecular dynamics simulations to investigate the size dependence of succinic acid solvation on the scale of ~1–4 nm with the potential of mean forces method. Our analyses reveal that the surface preference of succinic acid is stronger for a droplet than the slab of the same size, and the surface propensity is enhanced due to the curvature effect as the droplet becomes smaller. Energetic analyses show that such surface preference is primarily an enthalpic effect in both systems, while the entropic effect further enhances the surface propensity in droplets. On the other hand, with decreasing droplet size, the solubility of succinic acid in the internal bulk volume may decrease, imposing an opposite effect on the size dependence of solubility as compared with the enhanced surface propensity. Meanwhile, structural analyses, however, show that the surface to internal bulk volume ratio increases drastically, especially when considering the surface in respect to succinic acid, e.g., for droplet with radius of 1 nm, the internal bulk volume would be already close to zero for the succinic acid molecule.

Energetic analysis of succinic acid in water droplets: insight into the size-dependent solubility of atmospheric nanoparticles

2021 ◽  
Author(s):  
Chuchu Chen ◽  
Xiaoxiang Wang ◽  
Kurt Binder ◽  
Mohammad Mehdi Ghahremanpour ◽  
David van der Spoel ◽  
...  
Keyword(s):  
Succinic Acid ◽  
Size Dependence ◽  
Volume Ratio ◽  
Size Dependent ◽  
Bulk Volume ◽  
Energetic Analysis ◽  
Entropic Effect ◽  
Dynamics Simulations ◽  
Enhanced Surface ◽  
Potential Of Mean Forces

<p>Size-dependent solubility is prevalent in atmospheric nanoparticles, but a molecular level understanding is still insufficient, especially for organic compounds. Here, we performed molecular dynamics simulations to investigate the size dependence of succinic acid solvation on the scale of ~1-4 nm with the potential of mean forces method. Our analyses reveal that the surface preference of succinic acid is stronger for a droplet than the slab of the same size, and the surface propensity is enhanced due to the curvature effect as the droplet becomes smaller. Energetic analyses show that such surface preference is primarily an enthalpic effect in both systems, while the entropic effect further enhances the surface propensity in droplets. On the other hand, with decreasing droplet size, the solubility of succinic acid in the internal bulk volume may decrease, imposing an opposite effect on the size dependence of solubility as compared with the enhanced surface propensity. Meanwhile, structural analyses, however, show that the surface to internal bulk volume ratio increases drastically, especially when considering the surface in respect to succinic acid, e.g., for droplet with radius of 1 nm, the internal bulk volume would be already close to zero for the succinic acid molecule.</p>

scholarly journals Size-dependent thermodynamic structural selection in colloidal crystallization

2019 ◽  
Vol 5 (9) ◽  
pp. eaaw5912 ◽  
Author(s):  
Evan Pretti ◽  
Hasan Zerze ◽  
Minseok Song ◽  
Yajun Ding ◽  
Runfang Mao ◽  
...  
Keyword(s):  
Self Assembly ◽  
Colloidal Particles ◽  
Size Dependence ◽  
Fluid Phase ◽  
Two Dimensions ◽  
Size Dependent ◽  
Colloidal Crystallization ◽  
Kinetic Effects ◽  
Physical Phenomena ◽  
Surrounding Fluid

Nucleation and growth of crystalline phases play an important role in a variety of physical phenomena, ranging from freezing of liquids to assembly of colloidal particles. Understanding these processes in the context of colloidal crystallization is of great importance for predicting and controlling the structures produced. In many systems, crystallites that nucleate have structures differing from those expected from bulk equilibrium thermodynamic considerations, and this is often attributed to kinetic effects. In this work, we consider the self-assembly of a binary mixture of colloids in two dimensions, which exhibits a structural transformation from a non–close-packed to a close-packed lattice during crystal growth. We show that this transformation is thermodynamically driven, resulting from size dependence of the relative free energy between the two structures. We demonstrate that structural selection can be entirely thermodynamic, in contrast to previously considered effects involving growth kinetics or interaction with the surrounding fluid phase.

scholarly journals Coordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skins

2014 ◽  
Vol 115 (14) ◽  
pp. 144309 ◽  
Author(s):  
Maolin Bo ◽  
Yan Wang ◽  
Yongli Huang ◽  
Xi Zhang ◽  
Ting Zhang ◽  
...  
Keyword(s):  
Binding Energy ◽  
Atomic Clusters ◽  
Electron Binding Energy ◽  
Electron Binding

Size Dependence of the 2p3/2 and 3d5/2 Binding Energy Shift of Ni Nanostructures: Skin-Depth Charge and Energy Trapping

2009 ◽  
Vol 113 (25) ◽  
pp. 10939-10946 ◽  
Author(s):  
Yi Sun ◽  
J. S. Pan ◽  
J. G. Tao ◽  
Y. G. Nie ◽  
C. H. A. Huan ◽  
...  
Keyword(s):  
Binding Energy ◽  
Size Dependence ◽  
Energy Shift ◽  
Skin Depth ◽  
Energy Trapping ◽  
Binding Energy Shift

Organic nanoparticles of malachite green with enhanced far-red emission: size-dependence of particle rigidity

2015 ◽  
Vol 17 (16) ◽  
pp. 11006-11013 ◽  
Author(s):  
Tomohito Funada ◽  
Takuya Hirose ◽  
Naoto Tamai ◽  
Hiroshi Yao
Keyword(s):  
Malachite Green ◽  
Size Dependence ◽  
Organic Nanoparticles ◽  
Red Emission ◽  
Size Dependent

The “rigidity” of malachite green nanoparticles is strongly size-dependent; the smaller the size is, the greater the particle rigidity inside.

Correlation and size dependence of the lattice strain, binding energy, elastic modulus, and thermal stability for Au and Ag nanostructures

2011 ◽  
Vol 109 (7) ◽  
pp. 074319 ◽  
Author(s):  
X. J. Liu ◽  
Z. F. Zhou ◽  
L. W. Yang ◽  
J. W. Li ◽  
G. F. Xie ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Elastic Modulus ◽  
Binding Energy ◽  
Size Dependence ◽  
Lattice Strain

Chemical Reactions in Ionic Molecular Aggregates. An ab initio and R2PI-Study of the Halogenbenzene/Ammonia System

2000 ◽  
Vol 214 (11) ◽  
Author(s):  
P.A. Günther ◽  
M. Oppel ◽  
Helmut Baumgärtel
Keyword(s):  
Binding Energy ◽  
Ab Initio ◽  
Charge Distribution ◽  
Chemical Reactions ◽  
Size Dependence ◽  
Molecular Aggregates

The structure, charge distribution and intermolecular binding energy of stable neutral and ionic aggregates of m-difluorobenzene and m-fluorochlorobenzene with one and two ammonia molecules are calculated on the MP2/6-31 G** level. The R2PI spectra of m-difluorobenzene/ammonia aggregates are reported. The origin of the size dependence of chemical reactions observed in the ionic aggregates is discussed.

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