Free energy and lattice energy in real ionic crystals

1969 ◽  
Vol 9 (2) ◽  
pp. 102-103
Author(s):  
A. A. Vorob'ev
Keyword(s):  
Free Energy ◽  
Lattice Energy ◽  
Ionic Crystals

Lattice Energy and other Properties of some Ionic Crystals

1963 ◽  
Vol 224 (1) ◽  
Author(s):  
C. D. Das ◽  
H. V. Keer ◽  
R. V. G. Rao
Keyword(s):  
Lattice Energy ◽  
Ionic Crystals

Lattice Energy of Ionic Crystals

1964 ◽  
Vol 40 (2) ◽  
pp. 255-256 ◽  
Author(s):  
P. Negrete ◽  
F. E. Prieto
Keyword(s):  
Lattice Energy ◽  
Ionic Crystals

scholarly journals Static and lattice vibrational energy differences between polymorphs

CrystEngComm ◽  
2015 ◽  
Vol 17 (28) ◽  
pp. 5154-5165 ◽  
Author(s):  
Jonas Nyman ◽  
Graeme M. Day
Keyword(s):  
Free Energy ◽  
Vibrational Energy ◽  
Lattice Energy ◽  
Energy Entropy

Lattice energy, entropy and free energy differences for over 500 pairs of known polymorphs are computed and discussed.

scholarly journals Intrinsic Flexibility of the EMT Zeolite Framework Under Pressure

2019 ◽  
Author(s):  
Antony Nearchou ◽  
Mero-Lee U. Cornelius ◽  
Jonathan M. Skelton ◽  
Zoe Jones ◽  
Andrew Cairns ◽  
...  
Keyword(s):  
Free Energy ◽  
Computational Modelling ◽  
Lattice Energy ◽  
Vibrational Entropy ◽  
Organic Additives ◽  
X Ray Diffraction ◽  
Zeolite Framework ◽  
Guest Molecules ◽  
Fau Zeolite

<p>The roles of organic additives in the assembly and crystallisation of zeolites is still not fully understood. This is important when attempting to prepare novel frameworks to produce new zeolites. We consider 18-crown-6 ether as an additive, which has previously been shown to differentiate between the EMT and FAU zeolite frameworks. However, it is unclear whether this distinction is dictated by influences on the metastable free-energy landscape or geometric templating. Using high pressure synchrotron X-ray diffraction, we have observed that the presence of 18C6 does not impact the EMT framework flexibility – agreeing with our previous geometric simulations and suggesting that 18C6 does not behave as a true geometric template. This was further studied with computational modelling, using first-principles comparative periodic DFT and lattice-dynamics calculations. It is shown that the lattice energy of FAU is more stable than EMT, however this is strongly impacted by the presence of solvent/guest molecules in the framework. Furthermore, the EMT topology possesses a greater vibrational entropy, being stabilised by free energy at finite temperature. Overall, these findings demonstrate that the role of the 18C6 additive is to influence the free-energy of crystallisation to assemble the EMT framework as opposed to FAU. </p>

Lattice Energy of Ionic Crystals

1965 ◽  
Vol 42 (7) ◽  
pp. 2637-2638
Author(s):  
Richard M. Curtis ◽  
J. Norton Wilson
Keyword(s):  
Lattice Energy ◽  
Ionic Crystals

scholarly journals Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

2016 ◽  
Vol 18 (23) ◽  
pp. 15828-15837 ◽  
Author(s):  
Jonas Nyman ◽  
Orla Sheehan Pundyke ◽  
Graeme M. Day
Keyword(s):  
Free Energy ◽  
Force Fields ◽  
Molecular Crystals ◽  
Lattice Energy ◽  
Organic Crystals ◽  
Organic Molecular Crystals ◽  
Energy Modelling

We assess a series of atom–atom force fields for lattice energy and free energy modelling of molecular organic crystals.

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