Browsing Modelling and Simulation in Life and Materials Sciences by Title
Now showing items 1-20 of 155
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A differential equation with state-dependent delay from cell population biology
(2015-12-31)We analyze a differential equation, describing the maturation of a stem cell population, with a state-dependent delay, which is implicitly defined via the solution of an ODE. We elaborate smoothness conditions for the model ... -
A model for stem cell population dynamics with regulated maturation delay
(2011-12-31)We develop a structured population model for the maturation process of stem cells in the form of a state-dependent delay differential equation. Moreover, results on existence, uniqueness and positivity of solutions as well ... -
A stylized model for the continuous double auction
Radivojevic, T.; Anselmi, J.; Scalas, E.
(2012-12-31)
A stylized phenomenological model for the continuous double auction is introduced. This model is equivalent to two uncoupled M/M/1 queues. The conditions for statistical equilibrium (ergodicity) are derived. The results ... -
Ab-initio calculations of strain induced relaxed shape armchair graphene nanoribbon
Prabhakar, S.; Melnik, R. (2019)
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based ... -
Adapting Hybrid Monte Carlo methods for solving complex problems in life and materials sciences
(2018-05-11)Efficient sampling is the key to success of molecular simulation of complex physical systems. Still, a unique recipe for achieving this goal is unavailable. Hybrid Monte Carlo (HMC) is a promising sampling tool offering a ... -
Adaptive multi-stage integrators for optimal energy conservation in molecular simulations
Fernández-Pendás, M.; Akhmatskaya, E.; Sanz-Serna, J.M. (2016-10-01)
We introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simulations. Given a simulation problem and a step size, the method automatically chooses the optimal scheme out of an available ... -
Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation
Akhmatskaya, E.; Fernández-Pendás, M.; Radivojevic, T.; Sanz-Serna, J.M. (2017-10-24)
The modified Hamiltonian Monte Carlo (MHMC) methods, i.e., importance sampling methods that use modified Hamiltonians within a Hybrid Monte Carlo (HMC) framework, often outperform in sampling efficiency standard techniques ... -
Analytical evaluation of the performance of contact-Based messaging applications
(2016-03-01)Communications in mobile opportunistic networks, instead of using the Internet infrastructure, take place upon the establishment of ephemeral contacts among mobile nodes using direct communication. In this paper, we ... -
ART: A machine learning Automated Recommendation Tool for synthetic biology
(2019)Biology has changed radically in the last two decades, transitioning from a descriptive science into a design science. Synthetic biology allows us to bioengineer cells to synthesize novel valuable molecules such as renewable ... -
Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
Lozano, A.; Escribano, B.; Akhmatskaya, E.; Carrasco, J. (2017-01-01)
Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One ... -
Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li$_7$La$_3$Zr$_2$O$_{12}$ Solid Electrolytes
García Daza, F.A.; Bonilla, M.R.; Llordés, A.; Carrasco, J.; Akhmatskaya, E. (2018-01-09)
Garnet-structured Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$ is a promising solid electrolyte for next-generation solid-state Li batteries. However, sufficiently fast Li-ion mobility required for battery applications only emerges ... -
Atomistic to continuum model for studying mechanical properties of RNA nanotubes
Badua, S.; Prabhakara, S.; Melnik, R.; Singha, S. (2020-06)
With rapid advancements in the emerging field of RNA nanotechnology, its current and potential applications, new important problems arise in our quest to better understand properties of RNA nanocomplexes. In this paper, ... -
Band structures of cylindrical AlN/GaN quantum dots with fully coupled piezoelectric models
Prabhakar, S.; Melnik, R. (2010-12-31)
We study the coupled electro-mechanical effects in the band structure calculations of low dimensional semiconductor nanostructures (LDSNs) such as AlN/GaN quantum dots. Some effects in these systems are essentially nonlinear. ... -
Band structures of laterally coupled quantum dots, accounting for electromechanical effects
Prabhakar, S.; Melnik, R.; Patil, S. (2010-12-31)
In a series of recent papers we demonstrated that coupled electro-mechanical effects can lead to pronounced contributions in band structure calculations of low dimensional semiconductor nanostructures (LDSNs) such as quantum ... -
Berry phase and spin precession without magnetic fields in semiconductor quantum dots
Prabhakar, S.; Melnik, R. (2019)
We investigate electric field control of spin manipulation through Berry phase in III-V semiconductor quantum dots. By utilizing degenerate and non-degenerate perturbation theories, we diagonalize the total Hamiltonian of ... -
Breast cancer dormancy can be maintained by small numbers of micrometastases
(2010-12-31)Late relapse of breast cancer can occur more than 25 years after primary diagnosis. During the intervening years between initial treatment and relapse, occult cancers are maintained in an apparent state of dormancy that ... -
Brinicles as a case of inverse chemical gardens
(2013-12-31)Brinicles are hollow tubes of ice from centimeters to meters in length that form under floating sea ice in the polar oceans when dense, cold brine drains downward from sea ice to seawater close to its freezing point. When ... -
Causality, 'superluminality', and reshaping in undersized waveguides
Sokolovski, D.; Akhmatskaya, E. (2012-12-31)
We analyse the reshaping mechanism leading to apparently 'superluminal' advancement of a pulse traversing an undersized section of a waveguide. For frequencies below the first inelastic threshold (cut off one), there are ... -
Chemical-garden formation, morphology, and composition. I. Effect of the nature of the cations
(2011-12-31)We have grown chemical gardens in different sodium silicate solutions from several metal-ion salts-calcium chloride, manganese chloride, cobalt chloride, and nickel sulfate-with cations from period 4 of the periodic table. ... -
Chemical-garden formation, morphology, and composition. II. Chemical gardens in microgravity
(2011-12-31)We studied the growth of metal-ion silicate chemical gardens under Earth gravity (1 g) and microgravity (μg) conditions. Identical sets of reaction chambers from an automated system (the Silicate Garden Habitat or SGHab) ...