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Simulações de Dinâmica Molecular tornaram-se uma ferramenta indispensável no estudo de sistemas em fase condensada, incluindo sistemas líquido-Cristalinos, e na predição de propriedades dinâmicas. Cristais líquidos possuem um leque enorme de aplicações, mas o estudo teórico destes sistemas torna-se complicado devido ao seu tamanho, ao método utilizado para obtenção dos parâmetros do campo de força e, principalmente, à transferibilidade dos parâmetros para outro estado termodinâmico. Tendo isso em vista, este trabalho propõe uma metodologia para parametrizar campos de força derivados de cálculos mecânico-quânticos que possuam um grau de transferibilidade confiável. O sistema escolhido neste trabalho foi o 4’-Pentil- 4-Carbonitrila, também conhecido como 5CB, pois o mesmo já é utilizado em diversos aparelhos óptico-eletrônicos; a parametrização intramolecular foi feita com o programa JOYCE, e a intermolecular, com o programa PICKY. Os parâmetros intramoleculares obtidos mostraram uma boa descrição da geometria interna do sistema, contribuindo para a parametrização intermolecular, a qual obteve uma excelente descrição de propriedades termodinâmicas. Este trabalho corrobora para a hipótese de que campos de força derivados de cálculos mecânico- quânticos podem descrever diferentes fases termodinâmicas com um alto grau de confiabilidade. / Simulations using Molecular dynamics have become a powerful tool in the study of systems in condensed phase, including liquid-crystalline systems, and in the prediction of dynamical properties. Liquid Crystals have many applications, but the theoretical study of these systems is more complex because of their size, the method that was used in the force field parametrization and, mainly, because in most of the cases parameters cannot be transferred to another thermodynamical state. With that in mind, this work propose a methodology to parametrize force fields derived from quantummechanical calculations and which can be transferred to other thermodynamical state without losing important information. The chosen system in this work was the 4-Cyano-4’-Pentylbiphenyl, also known as 5CB, which have been used in many optical-electronic device and the intramolecular parametrization was done with the JOYCE program and the program PICKY was used in the intermolecular parametrization. The intramolecular parameters obtained show a good description of the internal geometry, contributes to the intermolecular parametrization, with we obtained an accurate description of the thermodynamical and physical chemical properties. This work corroborate to the hypothesis that force field derived from quantum-mechanical calculations can describe different thermodynamical states without losing important information.

Simulações de Dinâmica Molecular tornaram-se uma ferramenta indispensável no estudo de sistemas em fase condensada, incluindo sistemas líquido-Cristalinos, e na predição de propriedades dinâmicas. Cristais líquidos possuem um leque enorme de aplicações, mas o estudo teórico destes sistemas torna-se complicado devido ao seu tamanho, ao método utilizado para obtenção dos parâmetros do campo de força e, principalmente, à transferibilidade dos parâmetros para outro estado termodinâmico. Tendo isso em vista, este trabalho propõe uma metodologia para parametrizar campos de força derivados de cálculos mecânico-quânticos que possuam um grau de transferibilidade confiável. O sistema escolhido neste trabalho foi o 4’-Pentil- 4-Carbonitrila, também conhecido como 5CB, pois o mesmo já é utilizado em diversos aparelhos óptico-eletrônicos; a parametrização intramolecular foi feita com o programa JOYCE, e a intermolecular, com o programa PICKY. Os parâmetros intramoleculares obtidos mostraram uma boa descrição da geometria interna do sistema, contribuindo para a parametrização intermolecular, a qual obteve uma excelente descrição de propriedades termodinâmicas. Este trabalho corrobora para a hipótese de que campos de força derivados de cálculos mecânico- quânticos podem descrever diferentes fases termodinâmicas com um alto grau de confiabilidade. / Simulations using Molecular dynamics have become a powerful tool in the study of systems in condensed phase, including liquid-crystalline systems, and in the prediction of dynamical properties. Liquid Crystals have many applications, but the theoretical study of these systems is more complex because of their size, the method that was used in the force field parametrization and, mainly, because in most of the cases parameters cannot be transferred to another thermodynamical state. With that in mind, this work propose a methodology to parametrize force fields derived from quantummechanical calculations and which can be transferred to other thermodynamical state without losing important information. The chosen system in this work was the 4-Cyano-4’-Pentylbiphenyl, also known as 5CB, which have been used in many optical-electronic device and the intramolecular parametrization was done with the JOYCE program and the program PICKY was used in the intermolecular parametrization. The intramolecular parameters obtained show a good description of the internal geometry, contributes to the intermolecular parametrization, with we obtained an accurate description of the thermodynamical and physical chemical properties. This work corroborate to the hypothesis that force field derived from quantum-mechanical calculations can describe different thermodynamical states without losing important information.

Simulações de Dinâmica Molecular tornaram-se uma ferramenta indispensável no estudo de sistemas em fase condensada, incluindo sistemas líquido-Cristalinos, e na predição de propriedades dinâmicas. Cristais líquidos possuem um leque enorme de aplicações, mas o estudo teórico destes sistemas torna-se complicado devido ao seu tamanho, ao método utilizado para obtenção dos parâmetros do campo de força e, principalmente, à transferibilidade dos parâmetros para outro estado termodinâmico. Tendo isso em vista, este trabalho propõe uma metodologia para parametrizar campos de força derivados de cálculos mecânico-quânticos que possuam um grau de transferibilidade confiável. O sistema escolhido neste trabalho foi o 4’-Pentil- 4-Carbonitrila, também conhecido como 5CB, pois o mesmo já é utilizado em diversos aparelhos óptico-eletrônicos; a parametrização intramolecular foi feita com o programa JOYCE, e a intermolecular, com o programa PICKY. Os parâmetros intramoleculares obtidos mostraram uma boa descrição da geometria interna do sistema, contribuindo para a parametrização intermolecular, a qual obteve uma excelente descrição de propriedades termodinâmicas. Este trabalho corrobora para a hipótese de que campos de força derivados de cálculos mecânico- quânticos podem descrever diferentes fases termodinâmicas com um alto grau de confiabilidade. / Simulations using Molecular dynamics have become a powerful tool in the study of systems in condensed phase, including liquid-crystalline systems, and in the prediction of dynamical properties. Liquid Crystals have many applications, but the theoretical study of these systems is more complex because of their size, the method that was used in the force field parametrization and, mainly, because in most of the cases parameters cannot be transferred to another thermodynamical state. With that in mind, this work propose a methodology to parametrize force fields derived from quantummechanical calculations and which can be transferred to other thermodynamical state without losing important information. The chosen system in this work was the 4-Cyano-4’-Pentylbiphenyl, also known as 5CB, which have been used in many optical-electronic device and the intramolecular parametrization was done with the JOYCE program and the program PICKY was used in the intermolecular parametrization. The intramolecular parameters obtained show a good description of the internal geometry, contributes to the intermolecular parametrization, with we obtained an accurate description of the thermodynamical and physical chemical properties. This work corroborate to the hypothesis that force field derived from quantum-mechanical calculations can describe different thermodynamical states without losing important information.

Although vegetables provide many beneficial nutrients and have been shown to help reduce the risk of dietary related chronic diseases, children in the United States are not meeting the national recommendations of vegetable servings. The overall goal of this research was to study the relationship between children’s vegetable acceptance and the following children’s characteristics: food neophobia (FN), vegetable neophobia (VN), picky eating (PE), 6-n-propylthiouracil (PROP) sensitivity, Mouth Behavior (MB). The specific objectives were to: (1) develop a novel method for evaluating children’s MB, (2) assess the FN, VN, PE, PROP sensitivity, and MB levels in children in San Luis Obispo County, (3) examine the relationship between FN, VN, PE, PROP sensitivity, and MB, (4) determine exposure and willingness to try familiar and unfamiliar vegetables of the two levels of each of the children’s characteristics, (5) to determine acceptability of familiar and unfamiliar vegetables of each level of each of the children’s characteristics, and (6) determine if the preference between two levels of each children’s characteristic differed. Children’s acceptability of familiar and unfamiliar vegetables was conducted with 43 child and parent pairs. Parents completed five questionnaires: demographics, the Child Food Neophobic Scale, the Fruit and Vegetable Neophobia Instrument (vegetable subscale), the Child-Feeding Questionnaire (pickiness subscale), and the JBMB® typing tool. Children participated in consumer acceptance testing of red carrots (stick, sliver, and puree) and broccoli (floret, sliver, and puree). Sensory attributes were measured using a 5-point facial hedonic scale. The children’s PROP sensitivity was determined by having the children place a control taste strip on their tongue for approximately ten seconds and report what they tasted. This procedure was repeated with a PROP taste strip. The children’s MB was determined through a guided discussion about their eating behaviors and food preferences with their parents. Of the children in the study, there were 46.51% FN, 32.56% PE, 34.8% PROP sensitive, 44.19% VN, 60.47% chewers, 27.91% crunchers, 6.98% smooshers, and 4.65% suckers. From likelihood ratio chi-square analysis, the following characteristics were related: FN and VN (p This study indicates there are possible trends between FN, PE, MB, and vegetable acceptance. Another trend that appeared was that the sensory attributes of the non-bitter, unfamiliar red carrots were often rated higher than the sensory attributes of the bitter, familiar broccoli. It may be possible to determine child’s MB through discussions with the child and their parent. In conclusion, knowledge of a children’s MB and understanding how their eating behaviors are associated with the acceptability of familiar and unfamiliar vegetables served in different product forms may be able to help increase children’s vegetable consumption.

Eating and feeding are skills learned in early childhood that are important to human survival. These activities are complex and require physical, sensory, cognitive, and behavioral skills. Understanding the nature of picky eating and addressing it in this essential developmental period is critical to establishing healthy eating habits that persist into adulthood. Educating and equipping parents and caregivers with the tools they need to support their child will create healthy, sustainable eating habits. Picky eating is a concern for parents of children at all developmental stages that is frequently associated with parent stress and mealtime disruptions. Researchers often refer to picky eating as a passing childhood phase; however, clinical studies and longitudinal results indicate that picky eating could persist into adulthood and cause obesity, cardiovascular disease, metabolic disorders, and respiratory problems. Three main factors cause picky eating: the child, the caregiver, and the mealtime climate. Together in Every Bite is a virtual hands-on parent education program that aims to educate parents and caregivers to establish healthy habits around mealtime and decrease picky eating behavior in children in their early developmental stages (6-24 months) and decrease mealtime stress and anxiety. Caregivers will engage in problem-solving and plan-building activities coinciding with the learned material, developing their self-efficacy and confidence while reducing stress and anxiety. The program director will also distribute valuable information provided through this platform to health professionals who work with parents of infants. This paper outlines the relevant literature and theory, and the evaluation, funding, and dissemination plans for Together in Every Bite.

Although restrictive eating behaviors are very common during early childhood, their precise nature and clinical correlates remain unclear. Especially, there is little evidence on restrictive eating behaviors in older children and their associations with children's shape concern. The present population-based study sought to delineate subgroups of restrictive eating patterns in N = 799 7-14 year old children. Using Latent Class Analysis, children were classified based on six restrictive eating behaviors (for example, picky eating, food neophobia, and eating-related anxiety) and shape concern, separately in three age groups. For cluster validation, sociodemographic and objective anthropometric data, parental feeding practices, and general and eating disorder psychopathology were used. The results showed a 3-cluster solution across all age groups: an asymptomatic class (Cluster 1), a class with restrictive eating behaviors without shape concern (Cluster 2), and a class showing restrictive eating behaviors with prominent shape concern (Cluster 3). The clusters differed in all variables used for validation. Particularly, the proportion of children with symptoms of avoidant/restrictive food intake disorder was greater in Cluster 2 than Clusters 1 and 3. The study underlined the importance of considering shape concern to distinguish between different phenotypes of children's restrictive eating patterns. Longitudinal data are needed to evaluate the clusters' predictive effects on children's growth and development of clinical eating disorders.

No description available.