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- T Misiūnas, E E Tornau
- The journal of physical chemistry. B
- 2012

The model for ordering of triangular-shaped molecules with strongly interacting vertices is proposed and solved by the Monte Carlo method. The model accounts for three main intermolecular interactions and three states (two main orientations and a vacancy state) of a molecule on triangular lattice, the situation which is encountered in self-assembly of TMA… (More)

- M Šimėnas, A Ibenskas, E E Tornau
- Physical review. E, Statistical, nonlinear, and…
- 2014

Using Monte Carlo calculations we analyze the order and the universality class of phase transitions into a low-density (honeycomb) phase of a triangular antiferromagnetic three-state Bell-Lavis model. The results are obtained in a whole interval of chemical potential μ corresponding to the honeycomb phase. Our results demonstrate that the phase transitions… (More)

- M Šimėnas, E E Tornau
- The Journal of chemical physics
- 2014

The model of melamine molecules ordering into planar honeycomb and closed packed phases is proposed. To account for the "side-to-side" melamine-melamine molecular interactions, we use the version of the antiferromagnetic Blume-Capel model with some exclusions. The model is solved by Monte Carlo calculations on a triangular lattice, a slightly rescaled… (More)

- Mantas Šimėnas, Sergejus Balčiu Nas, Mirosław Mączka, Ju Ras Banys, Evaldas E Tornau
- The journal of physical chemistry letters
- 2017

The high power conversion efficiency of the hybrid CH3NH3PbX3 (where X = I, Br, Cl) solar cells is believed to be tightly related to the dynamics and arrangement of the methylammonium cations. In this Letter, we propose a statistical phase transition model which accurately describes the ordering of the CH3NH3+ cations and the whole phase transition sequence… (More)

We have shown that the lattice-gas model with four repulsive pair interaction constants (corresponding to the four nearest coordination shells) on a simple cubic lattice is a sufficient model to describe the main types of cation ordering in relaxors. The phase diagram, obtained by the cluster variation method, shows the sequences of transitions between the… (More)

- A Ibenskas, E E Tornau
- Physical review. E, Statistical, nonlinear, and…
- 2012

The statistical three-state model is proposed to describe the ordering of triangular TMA molecules into flower phases. The model is solved on a rescaled triangular lattice, assuming following intermolecular interactions: exclusion of any molecules on nearest neighbor sites, triangular trio H-bonding interactions for molecules of the same orientation on… (More)

- V Petrauskas, S Lapinskas, E E Tornau
- The Journal of chemical physics
- 2004

A model of subphtalocyanine molecules ordering on Ag(111) is proposed. We have demonstrated that the driving force of the ordering into honeycomb and hexagonal close packed patterns is a balance of intermolecular and subphtalocyanine-Ag interactions which can be generally expressed by a potential with infinite exclusion in a sufficiently large number of… (More)

- A Ibenskas, M Šimėnas, E E Tornau
- Physical review. E, Statistical, nonlinear, and…
- 2014

Using Monte Carlo simulation, we analyze phase transitions of two antiferromagnetic (AFM) triangular Blume-Capel (BC) models with AFM interactions between third-nearest neighbors. One model has hard-core exclusions between the nearest-neighbor (1NN) particles (3NN1 model) and the other has them between the nearest-neighbor and next-nearest-neighbor… (More)

- Mantas Šimėnas, Sergejus Balčiūnas, Mirosław Ma Combining Cedilla Czka, Jūras Banys, Evaldas E Tornau
- Physical chemistry chemical physics : PCCP
- 2016

We propose a combined experimental and numerical study to describe an order-disorder structural phase transition in perovskite-based [(CH3)2NH2][M(HCOO)3] (M = Zn(2+), Mn(2+), Fe(2+), Co(2+) and Ni(2+)) dense metal-organic frameworks (MOFs). The three-fold degenerate orientation of the molecular (CH3)2NH2(+) (DMA(+)) cation implies a selection of the… (More)

- M Simenas, E E Tornau
- The Journal of chemical physics
- 2013

The 4-state model of anthraquinone molecules ordering in a pin-wheel large-pore honeycomb phase on Cu(111) is proposed and solved by Monte Carlo simulation. The model is defined on a rescaled triangular lattice with the lattice constant a being equal to intermolecular distance in the honeycomb phase. The pin-wheel triangle formations are obtained taking… (More)

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